(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C44H36N7O11S5+ — CID 159523503

About (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 159523503) has the molecular formula C44H36N7O11S5+ and a molecular weight of 999.14 g/mol. Its IUPAC name is (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159523503
• Molecular Formula: C44H36N7O11S5+
• Molecular Weight: 999.14 g/mol
• Exact Mass: 998.11
• IUPAC Name: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC1(C)SC(c2nc3ccc(O)cc3s2)=N[C@H]1C(=O)O.C[n+]1cccc(C(=O)Nc2ccc3nc(C4=N[C@@H](C(=O)O)CS4)sc3c2)c1.O=C(O)[C@H]1CSC(c2cc3ccc(O)cc3oc2=O)=N1
• InChI: InChI=1S/C18H14N4O3S2.C13H12N2O3S2.C13H9NO5S/c1-22-6-2-3-10(8-22)15(23)19-11-4-5-12-14(7-11)27-17(20-12)16-21-13(9-26-16)18(24)25;1-13(2)9(12(17)18)15-11(20-13)10-14-7-4-3-6(16)5-8(7)19-10;15-7-2-1-6-3-8(13(18)19-10(6)4-7)11-14-9(5-20-11)12(16)17/h2-8,13H,9H2,1H3,(H-,19,21,23,24,25);3-5,9,16H,1-2H3,(H,17,18);1-4,9,15H,5H2,(H,16,17)/p+1/t13-;2*9-/m101/s1
• InChIKey: NTYBXQBXEVTAGV-MNIVVEDTSA-O
• XLogP: 6.49
• TPSA: 278.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.14
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 159523503) is (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC1(C)SC(c2nc3ccc(O)cc3s2)=N[C@H]1C(=O)O.C[n+]1cccc(C(=O)Nc2ccc3nc(C4=N[C@@H](C(=O)O)CS4)sc3c2)c1.O=C(O)[C@H]1CSC(c2cc3ccc(O)cc3oc2=O)=N1.

What is the InChIKey of (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is NTYBXQBXEVTAGV-MNIVVEDTSA-O. The full InChI is InChI=1S/C18H14N4O3S2.C13H12N2O3S2.C13H9NO5S/c1-22-6-2-3-10(8-22)15(23)19-11-4-5-12-14(7-11)27-17(20-12)16-21-13(9-26-16)18(24)25;1-13(2)9(12(17)18)15-11(20-13)10-14-7-4-3-6(16)5-8(7)19-10;15-7-2-1-6-3-8(13(18)19-10(6)4-7)11-14-9(5-20-11)12(16)17/h2-8,13H,9H2,1H3,(H-,19,21,23,24,25);3-5,9,16H,1-2H3,(H,17,18);1-4,9,15H,5H2,(H,16,17)/p+1/t13-;2*9-/m101/s1.

What are the key properties of (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 999.14 g/mol, XLogP of 6.49, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159523503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).