(2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H29N3O3S — CID 21229284

About (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21229284) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21229284
• Molecular Formula: C31H29N3O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.19
• IUPAC Name: (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1
• InChI: InChI=1S/C31H29N3O3S/c1-19(2)22-12-14-23(15-13-22)28-27(29(35)33-24-8-6-5-7-9-24)20(3)32-31-34(28)30(36)26(38-31)18-21-10-16-25(37-4)17-11-21/h5-19,28H,1-4H3,(H,33,35)/b26-18-
• InChIKey: CQLXFUNWNXXQLS-ITYLOYPMSA-N
• XLogP: 5.01
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21229284) is (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1.

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

The InChIKey is CQLXFUNWNXXQLS-ITYLOYPMSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-19(2)22-12-14-23(15-13-22)28-27(29(35)33-24-8-6-5-7-9-24)20(3)32-31-34(28)30(36)26(38-31)18-21-10-16-25(37-4)17-11-21/h5-19,28H,1-4H3,(H,33,35)/b26-18-.

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

(2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21229284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).