H2C Ligand Summary Page - RCSB PDB

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246,715Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API H2C

1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one

Created:	2020-10-26
Last modified:	2021-02-10

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1 entries where H2C is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	11

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one
Systematic Name (OpenEye OEToolkits)	1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one
Formula	C13 H10 F N O3 S2
Molecular Weight	311.352
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2c3ccsc3C(=O)CS2(=O)=O)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2c3ccsc3C(=O)CS2(=O)=O)F
InChI	InChI	1.03	InChI=1S/C13H10FNO3S2/c14-10-3-1-9(2-4-10)7-15-11-5-6-19-13(11)12(16)8-20(15,17)18/h1-6H,7-8H2
InChIKey	InChI	1.03	CZWDYEYEBHIIQS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46506634

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