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

C31H27N5O4S — CID 11841904

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

(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 11841904) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 11841904
• Molecular Formula: C31H27N5O4S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.18
• IUPAC Name: (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1
• InChI: InChI=1S/C31H27N5O4S/c1-18-26(28(37)33-21-8-6-5-7-9-21)27(20-11-13-22(40-4)14-12-20)36-29(38)25(41-30(36)32-18)17-19-10-15-23-24(16-19)35(3)31(39)34(23)2/h5-17,27H,1-4H3,(H,33,37)/b25-17+
• InChIKey: HDKIKAKAJLOIQH-KOEQRZSOSA-N
• XLogP: 3.07
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 11841904) is (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1.

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

The InChIKey is HDKIKAKAJLOIQH-KOEQRZSOSA-N. The full InChI is InChI=1S/C31H27N5O4S/c1-18-26(28(37)33-21-8-6-5-7-9-21)27(20-11-13-22(40-4)14-12-20)36-29(38)25(41-30(36)32-18)17-19-10-15-23-24(16-19)35(3)31(39)34(23)2/h5-17,27H,1-4H3,(H,33,37)/b25-17+.

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

(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 11841904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).