5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid

C11H10FN3O3S2 — CID 137436838

IUPAC5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
SMILESCNc1ccc(S(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C11H10FN3O3S2/c1-13-8-3-2-6(4-7(8)12)20(18)15-10-9(11(16)17)14-5-19-10/h2-5,13,15H,1H3,(H,16,17)
InChIKeyHYEDZGICQXROHF-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.16
Rot. Bonds5

About 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid

5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137436838) has the molecular formula C11H10FN3O3S2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137436838
Molecular FormulaC11H10FN3O3S2
Molecular Weight315.35 g/mol
Exact Mass315.01
IUPAC Name5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
SMILESCNc1ccc(S(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C11H10FN3O3S2/c1-13-8-3-2-6(4-7(8)12)20(18)15-10-9(11(16)17)14-5-19-10/h2-5,13,15H,1H3,(H,16,17)
InChIKeyHYEDZGICQXROHF-UHFFFAOYSA-N
XLogP2.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
CID 137428926
5-(5-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64629867
5-(4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 64629676
5-(3,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64631095
5-(2-chloro-5-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107639805
5-(3-fluoro-4-methoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 64629868
5-(2,6-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 83081916
5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137428998
2-fluoro-5-[[2-methoxy-5-(methylamino)-3-pyridinyl]sulfinamoyl]benzoic acid
CID 166909297
1-[5-(methylamino)-1,3-thiazol-4-yl]ethanone
CID 54522209
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 114003637
5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 64629274

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid (CID 137436838) is 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid is CNc1ccc(S(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HYEDZGICQXROHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S2/c1-13-8-3-2-6(4-7(8)12)20(18)15-10-9(11(16)17)14-5-19-10/h2-5,13,15H,1H3,(H,16,17).
What are the key properties of 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137436838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).