prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H20ClN3O3S — CID 178186662

About prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 178186662) has the molecular formula C27H20ClN3O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 178186662
• Molecular Formula: C27H20ClN3O3S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.09
• IUPAC Name: prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4ccncc4c3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H20ClN3O3S/c1-3-12-34-26(33)23-16(2)30-27-31(24(23)19-6-8-21(28)9-7-19)25(32)22(35-27)14-17-4-5-18-10-11-29-15-20(18)13-17/h3-11,13-15,24H,1,12H2,2H3/b22-14-
• InChIKey: VDENAOGGLMBOTM-HMAPJEAMSA-N
• XLogP: 4.17
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 178186662) is prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4ccncc4c3)c(=O)n2C1c1ccc(Cl)cc1.

What is the InChIKey of prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VDENAOGGLMBOTM-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H20ClN3O3S/c1-3-12-34-26(33)23-16(2)30-27-31(24(23)19-6-8-21(28)9-7-19)25(32)22(35-27)14-17-4-5-18-10-11-29-15-20(18)13-17/h3-11,13-15,24H,1,12H2,2H3/b22-14-.

What are the key properties of prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.00 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178186662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).