(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H26N4O3S — CID 126082911

About (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126082911) has the molecular formula C31H26N4O3S and a molecular weight of 534.64 g/mol. Its IUPAC name is (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126082911
• Molecular Formula: C31H26N4O3S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.17
• IUPAC Name: (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(C)[nH]c5ccccc45)c(=O)n32)cc1
• InChI: InChI=1S/C31H26N4O3S/c1-18-24(23-11-7-8-12-25(23)32-18)17-26-30(37)35-28(20-13-15-22(38-3)16-14-20)27(19(2)33-31(35)39-26)29(36)34-21-9-5-4-6-10-21/h4-17,28,32H,1-3H3,(H,34,36)/b26-17+/t28-/m1/s1
• InChIKey: AKRLEQNWXPZYRI-XQNWCSQWSA-N
• XLogP: 4.67
• TPSA: 88.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126082911) is (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(C)[nH]c5ccccc45)c(=O)n32)cc1.

What is the InChIKey of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is AKRLEQNWXPZYRI-XQNWCSQWSA-N. The full InChI is InChI=1S/C31H26N4O3S/c1-18-24(23-11-7-8-12-25(23)32-18)17-26-30(37)35-28(20-13-15-22(38-3)16-14-20)27(19(2)33-31(35)39-26)29(36)34-21-9-5-4-6-10-21/h4-17,28,32H,1-3H3,(H,34,36)/b26-17+/t28-/m1/s1.

What are the key properties of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126082911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).