ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H32ClN3O4S — CID 126025511

About ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126025511) has the molecular formula C36H32ClN3O4S and a molecular weight of 638.19 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126025511
• Molecular Formula: C36H32ClN3O4S
• Molecular Weight: 638.19 g/mol
• Exact Mass: 637.18
• IUPAC Name: ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(-c4cccc(C)c4)c3C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C36H32ClN3O4S/c1-6-44-35(42)31-32(24-12-8-7-9-13-24)38-36-40(33(31)28-20-26(37)15-16-29(28)43-5)34(41)30(45-36)19-25-18-22(3)39(23(25)4)27-14-10-11-21(2)17-27/h7-20,33H,6H2,1-5H3/b30-19-/t33-/m0/s1
• InChIKey: XHTBJEKBOOJZFS-HNVAQCFTSA-N
• XLogP: 6.31
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126025511) is ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(-c4cccc(C)c4)c3C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC.

What is the InChIKey of ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XHTBJEKBOOJZFS-HNVAQCFTSA-N. The full InChI is InChI=1S/C36H32ClN3O4S/c1-6-44-35(42)31-32(24-12-8-7-9-13-24)38-36-40(33(31)28-20-26(37)15-16-29(28)43-5)34(41)30(45-36)19-25-18-22(3)39(23(25)4)27-14-10-11-21(2)17-27/h7-20,33H,6H2,1-5H3/b30-19-/t33-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 638.19 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126025511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).