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

C27H25ClN2O6S — CID 4568475

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

propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4568475) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4568475
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O
• InChI: InChI=1S/C27H25ClN2O6S/c1-14(2)35-26(33)23-15(3)29-27-30(24(23)18-7-9-19(28)10-8-18)25(32)22(37-27)13-17-6-11-20(36-16(4)31)21(12-17)34-5/h6-14,24H,1-5H3
• InChIKey: QHZXPLFFWZBTKY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4568475) is propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O.

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

The InChIKey is QHZXPLFFWZBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-14(2)35-26(33)23-15(3)29-27-30(24(23)18-7-9-19(28)10-8-18)25(32)22(37-27)13-17-6-11-20(36-16(4)31)21(12-17)34-5/h6-14,24H,1-5H3.

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

propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4568475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).