ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H25ClN2O5S — CID 23991133

About ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23991133) has the molecular formula C30H25ClN2O5S and a molecular weight of 561.06 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23991133
• Molecular Formula: C30H25ClN2O5S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.12
• IUPAC Name: ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2C1c1cccc(OC)c1OC
• InChI: InChI=1S/C30H25ClN2O5S/c1-4-38-29(35)24-25(19-9-6-5-7-10-19)32-30-33(26(24)21-11-8-12-22(36-2)27(21)37-3)28(34)23(39-30)17-18-13-15-20(31)16-14-18/h5-17,26H,4H2,1-3H3
• InChIKey: JZRSNLVJWHVFRX-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23991133) is ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2C1c1cccc(OC)c1OC.

What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JZRSNLVJWHVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O5S/c1-4-38-29(35)24-25(19-9-6-5-7-10-19)32-30-33(26(24)21-11-8-12-22(36-2)27(21)37-3)28(34)23(39-30)17-18-13-15-20(31)16-14-18/h5-17,26H,4H2,1-3H3.

What are the key properties of ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.06 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23991133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).