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

C31H27ClN2O3S — CID 21207604

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

ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207604) has the molecular formula C31H27ClN2O3S and a molecular weight of 543.09 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207604
• Molecular Formula: C31H27ClN2O3S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.14
• IUPAC Name: ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H27ClN2O3S/c1-4-37-30(36)26-27(22-8-6-5-7-9-22)33-31-34(28(26)23-14-12-21(13-15-23)19(2)3)29(35)25(38-31)18-20-10-16-24(32)17-11-20/h5-19,28H,4H2,1-3H3/b25-18-
• InChIKey: SZBRAMJGFIQCLF-BWAHOGKJSA-N
• XLogP: 5.71
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207604) is ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is SZBRAMJGFIQCLF-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H27ClN2O3S/c1-4-37-30(36)26-27(22-8-6-5-7-9-22)33-31-34(28(26)23-14-12-21(13-15-23)19(2)3)29(35)25(38-31)18-20-10-16-24(32)17-11-20/h5-19,28H,4H2,1-3H3/b25-18-.

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

ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.09 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).