(4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C12H8N2O4S2 — CID 69298268

About (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 69298268) has the molecular formula C12H8N2O4S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 69298268
• Molecular Formula: C12H8N2O4S2
• Molecular Weight: 308.34 g/mol
• Exact Mass: 307.99
• IUPAC Name: (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(C1=N[C@@H](C(=O)O)CS1)c1nc2ccc(O)cc2s1
• InChI: InChI=1S/C12H8N2O4S2/c15-5-1-2-6-8(3-5)20-11(13-6)9(16)10-14-7(4-19-10)12(17)18/h1-3,7,15H,4H2,(H,17,18)/t7-/m1/s1
• InChIKey: JLVXPMRNCYPBLX-SSDOTTSWSA-N
• XLogP: 1.78
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.34
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 69298268) is (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(C1=N[C@@H](C(=O)O)CS1)c1nc2ccc(O)cc2s1.

What is the InChIKey of (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is JLVXPMRNCYPBLX-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H8N2O4S2/c15-5-1-2-6-8(3-5)20-11(13-6)9(16)10-14-7(4-19-10)12(17)18/h1-3,7,15H,4H2,(H,17,18)/t7-/m1/s1.

What are the key properties of (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

(4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-(6-hydroxy-1,3-benzothiazole-2-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 69298268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).