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

C35H27ClN4O5S — CID 6145319

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

prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6145319) has the molecular formula C35H27ClN4O5S and a molecular weight of 651.14 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6145319
• Molecular Formula: C35H27ClN4O5S
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.14
• IUPAC Name: prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-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\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2C1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C35H27ClN4O5S/c1-4-18-44-34(43)30-21(2)37-35-40(32(30)24-12-16-28(17-13-24)45-22(3)41)33(42)29(46-35)19-25-20-39(27-8-6-5-7-9-27)38-31(25)23-10-14-26(36)15-11-23/h4-17,19-20,32H,1,18H2,2-3H3/b29-19-
• InChIKey: ZIVWDSCZZSQJDN-CEUNXORHSA-N
• XLogP: 5.40
• TPSA: 104.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6145319) is prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-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-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-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\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2C1c1ccc(OC(C)=O)cc1.

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

The InChIKey is ZIVWDSCZZSQJDN-CEUNXORHSA-N. The full InChI is InChI=1S/C35H27ClN4O5S/c1-4-18-44-34(43)30-21(2)37-35-40(32(30)24-12-16-28(17-13-24)45-22(3)41)33(42)29(46-35)19-25-20-39(27-8-6-5-7-9-27)38-31(25)23-10-14-26(36)15-11-23/h4-17,19-20,32H,1,18H2,2-3H3/b29-19-.

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

prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 651.14 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-acetyloxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6145319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).