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

C29H24ClN3O4S — CID 126084643

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

(2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126084643) has the molecular formula C29H24ClN3O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126084643
• Molecular Formula: C29H24ClN3O4S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.12
• IUPAC Name: (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-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\c4ccc(OC)c(Cl)c4)c(=O)n32)cc1
• InChI: InChI=1S/C29H24ClN3O4S/c1-17-25(27(34)32-20-7-5-4-6-8-20)26(19-10-12-21(36-2)13-11-19)33-28(35)24(38-29(33)31-17)16-18-9-14-23(37-3)22(30)15-18/h4-16,26H,1-3H3,(H,32,34)/b24-16-/t26-/m1/s1
• InChIKey: BLUGWCKNEVGVPX-GTWFGUSFSA-N
• XLogP: 4.54
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126084643) is (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)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 (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-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\c4ccc(OC)c(Cl)c4)c(=O)n32)cc1.

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

The InChIKey is BLUGWCKNEVGVPX-GTWFGUSFSA-N. The full InChI is InChI=1S/C29H24ClN3O4S/c1-17-25(27(34)32-20-7-5-4-6-8-20)26(19-10-12-21(36-2)13-11-19)33-28(35)24(38-29(33)31-17)16-18-9-14-23(37-3)22(30)15-18/h4-16,26H,1-3H3,(H,32,34)/b24-16-/t26-/m1/s1.

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

(2Z,5R)-2-[(3-chloro-4-methoxyphenyl)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 546.05 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)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 126084643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).