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

C31H28ClN3O3S — CID 126030351

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

(2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126030351) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126030351
• Molecular Formula: C31H28ClN3O3S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.15
• IUPAC Name: (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(C)C)cc3)c2=O)=N1
• InChI: InChI=1S/C31H28ClN3O3S/c1-19(2)18-38-25-15-9-21(10-16-25)17-26-30(37)35-28(22-11-13-23(32)14-12-22)27(20(3)33-31(35)39-26)29(36)34-24-7-5-4-6-8-24/h4-17,19,28H,18H2,1-3H3,(H,34,36)/b26-17+/t28-/m1/s1
• InChIKey: PEPRGBORJDXPNO-XQNWCSQWSA-N
• XLogP: 5.56
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126030351) is (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]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-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(C)C)cc3)c2=O)=N1.

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

The InChIKey is PEPRGBORJDXPNO-XQNWCSQWSA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c1-19(2)18-38-25-15-9-21(10-16-25)17-26-30(37)35-28(22-11-13-23(32)14-12-22)27(20(3)33-31(35)39-26)29(36)34-24-7-5-4-6-8-24/h4-17,19,28H,18H2,1-3H3,(H,34,36)/b26-17+/t28-/m1/s1.

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

(2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 558.10 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126030351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).