5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid

C56H66N6O8S3 — CID 161415312

About 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid

5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid (PubChem CID 161415312) has the molecular formula C56H66N6O8S3 and a molecular weight of 1047.38 g/mol. Its IUPAC name is 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid
• PubChem CID: 161415312
• Molecular Formula: C56H66N6O8S3
• Molecular Weight: 1047.38 g/mol
• Exact Mass: 1046.41
• IUPAC Name: 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid
• SMILES: C=C(c1ccc(C(=O)O)nc1)c1nc2c(s1)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)c2sc(C(=O)c3ccc(C(=O)O)nc3)nc21.CC1(C)CCC(C)(C)c2sc(C(C)(O)c3ccc(C(=O)O)nc3)nc21
• InChI: InChI=1S/C19H24N2O3S.C19H22N2O2S.C18H20N2O3S/c1-17(2)8-9-18(3,4)14-13(17)21-16(25-14)19(5,24)11-6-7-12(15(22)23)20-10-11;1-11(12-6-7-13(17(22)23)20-10-12)16-21-14-15(24-16)19(4,5)9-8-18(14,2)3;1-17(2)7-8-18(3,4)14-13(17)20-15(24-14)12(21)10-5-6-11(16(22)23)19-9-10/h6-7,10,24H,8-9H2,1-5H3,(H,22,23);6-7,10H,1,8-9H2,2-5H3,(H,22,23);5-6,9H,7-8H2,1-4H3,(H,22,23)
• InChIKey: VVZUVUPTAWAPAA-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 226.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.38
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid (CID 161415312) is 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid is C=C(c1ccc(C(=O)O)nc1)c1nc2c(s1)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)c2sc(C(=O)c3ccc(C(=O)O)nc3)nc21.CC1(C)CCC(C)(C)c2sc(C(C)(O)c3ccc(C(=O)O)nc3)nc21.

What is the InChIKey of 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid?

The InChIKey is VVZUVUPTAWAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.C19H22N2O2S.C18H20N2O3S/c1-17(2)8-9-18(3,4)14-13(17)21-16(25-14)19(5,24)11-6-7-12(15(22)23)20-10-11;1-11(12-6-7-13(17(22)23)20-10-12)16-21-14-15(24-16)19(4,5)9-8-18(14,2)3;1-17(2)7-8-18(3,4)14-13(17)20-15(24-14)12(21)10-5-6-11(16(22)23)19-9-10/h6-7,10,24H,8-9H2,1-5H3,(H,22,23);6-7,10H,1,8-9H2,2-5H3,(H,22,23);5-6,9H,7-8H2,1-4H3,(H,22,23).

What are the key properties of 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid?

5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid has a molecular weight of 1047.38 g/mol, XLogP of 12.30, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-hydroxy-1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethyl]pyridine-2-carboxylic acid;5-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazole-2-carbonyl)pyridine-2-carboxylic acid;5-[1-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 161415312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).