1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

C26H24N4O3S2 — CID 108723594

About 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 108723594) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
• PubChem CID: 108723594
• Molecular Formula: C26H24N4O3S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.13
• IUPAC Name: 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C(C)(C)C)cc4s3)C2c2ccccn2)s1
• InChI: InChI=1S/C26H24N4O3S2/c1-13-23(34-14(2)28-13)21(31)19-20(17-8-6-7-11-27-17)30(24(33)22(19)32)25-29-16-10-9-15(26(3,4)5)12-18(16)35-25/h6-12,20,32H,1-5H3
• InChIKey: AQGPBGOTEGVFIY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The IUPAC name of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (CID 108723594) is 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C(C)(C)C)cc4s3)C2c2ccccn2)s1.

What is the InChIKey of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The InChIKey is AQGPBGOTEGVFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-13-23(34-14(2)28-13)21(31)19-20(17-8-6-7-11-27-17)30(24(33)22(19)32)25-29-16-10-9-15(26(3,4)5)12-18(16)35-25/h6-12,20,32H,1-5H3.

What are the key properties of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 504.64 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108723594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).