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

C27H21ClN2O4S — CID 23912847

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

ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23912847) has the molecular formula C27H21ClN2O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23912847
• Molecular Formula: C27H21ClN2O4S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.09
• IUPAC Name: ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-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)n2C1c1ccc(C)o1
• InChI: InChI=1S/C27H21ClN2O4S/c1-3-33-26(32)22-23(18-7-5-4-6-8-18)29-27-30(24(22)20-14-9-16(2)34-20)25(31)21(35-27)15-17-10-12-19(28)13-11-17/h4-15,24H,3H2,1-2H3
• InChIKey: UQEGTNPNFNXKKW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23912847) is ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-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)n2C1c1ccc(C)o1.

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

The InChIKey is UQEGTNPNFNXKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4S/c1-3-33-26(32)22-23(18-7-5-4-6-8-18)29-27-30(24(22)20-14-9-16(2)34-20)25(31)21(35-27)15-17-10-12-19(28)13-11-17/h4-15,24H,3H2,1-2H3.

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

ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.00 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-chlorophenyl)methylidene]-5-(5-methylfuran-2-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23912847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).