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

C35H27ClN2O4S — CID 124533681

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

ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533681) has the molecular formula C35H27ClN2O4S and a molecular weight of 607.13 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124533681
• Molecular Formula: C35H27ClN2O4S
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.14
• IUPAC Name: ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCc4ccc(Cl)cc4)c3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C35H27ClN2O4S/c1-2-41-34(40)30-31(25-11-5-3-6-12-25)37-35-38(32(30)26-13-7-4-8-14-26)33(39)29(43-35)21-24-10-9-15-28(20-24)42-22-23-16-18-27(36)19-17-23/h3-21,32H,2,22H2,1H3/b29-21+/t32-/m0/s1
• InChIKey: ORMXVVZVXVZWFY-LHMNITIUSA-N
• XLogP: 6.17
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533681) is ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCc4ccc(Cl)cc4)c3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is ORMXVVZVXVZWFY-LHMNITIUSA-N. The full InChI is InChI=1S/C35H27ClN2O4S/c1-2-41-34(40)30-31(25-11-5-3-6-12-25)37-35-38(32(30)26-13-7-4-8-14-26)33(39)29(43-35)21-24-10-9-15-28(20-24)42-22-23-16-18-27(36)19-17-23/h3-21,32H,2,22H2,1H3/b29-21+/t32-/m0/s1.

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

ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.13 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).