(4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H6F2N2O3S2 — CID 172966186

IUPAC(4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2nc3cc(F)c(O)c(F)c3s2)=N1
InChIInChI=1S/C11H6F2N2O3S2/c12-3-1-4-8(6(13)7(3)16)20-10(14-4)9-15-5(2-19-9)11(17)18/h1,5,16H,2H2,(H,17,18)/t5-/m1/s1
InChIKeyGYRDIUBKWLERCF-RXMQYKEDSA-N
MW316.31 g/mol
LogP2.23
Rot. Bonds2

About (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 172966186) has the molecular formula C11H6F2N2O3S2 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID172966186
Molecular FormulaC11H6F2N2O3S2
Molecular Weight316.31 g/mol
Exact Mass315.98
IUPAC Name(4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2nc3cc(F)c(O)c(F)c3s2)=N1
InChIInChI=1S/C11H6F2N2O3S2/c12-3-1-4-8(6(13)7(3)16)20-10(14-4)9-15-5(2-19-9)11(17)18/h1,5,16H,2H2,(H,17,18)/t5-/m1/s1
InChIKeyGYRDIUBKWLERCF-RXMQYKEDSA-N
XLogP2.23
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 172966186) is (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@H]1CSC(c2nc3cc(F)c(O)c(F)c3s2)=N1.
What is the InChIKey of (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is GYRDIUBKWLERCF-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H6F2N2O3S2/c12-3-1-4-8(6(13)7(3)16)20-10(14-4)9-15-5(2-19-9)11(17)18/h1,5,16H,2H2,(H,17,18)/t5-/m1/s1.
What are the key properties of (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(5,7-difluoro-6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 172966186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).