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

C27H23ClN2O6S — CID 6122502

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

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6122502) has the molecular formula C27H23ClN2O6S and a molecular weight of 539.01 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)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-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6122502
• Molecular Formula: C27H23ClN2O6S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.10
• IUPAC Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)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\c3ccccc3Cl)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C27H23ClN2O6S/c1-5-12-35-26(33)23-15(2)29-27-30(25(32)22(37-27)14-17-8-6-7-9-19(17)28)24(23)18-10-11-20(36-16(3)31)21(13-18)34-4/h5-11,13-14,24H,1,12H2,2-4H3/b22-14-
• InChIKey: FLIALRMEKMMCNO-HMAPJEAMSA-N
• XLogP: 3.55
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)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-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6122502) is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)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-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)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-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)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\c3ccccc3Cl)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is FLIALRMEKMMCNO-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H23ClN2O6S/c1-5-12-35-26(33)23-15(2)29-27-30(25(32)22(37-27)14-17-8-6-7-9-19(17)28)24(23)18-10-11-20(36-16(3)31)21(13-18)34-4/h5-11,13-14,24H,1,12H2,2-4H3/b22-14-.

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

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.01 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6122502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).