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

C38H32Cl2N2O4S — CID 126005398

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

ethyl (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126005398) has the molecular formula C38H32Cl2N2O4S and a molecular weight of 683.66 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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 (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126005398
• Molecular Formula: C38H32Cl2N2O4S
• Molecular Weight: 683.66 g/mol
• Exact Mass: 682.15
• IUPAC Name: ethyl (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C38H32Cl2N2O4S/c1-4-45-37(44)33-34(27-10-6-5-7-11-27)41-38-42(35(33)28-16-14-26(15-17-28)23(2)3)36(43)32(47-38)21-24-9-8-12-29(19-24)46-22-25-13-18-30(39)31(40)20-25/h5-21,23,35H,4,22H2,1-3H3/b32-21+/t35-/m0/s1
• InChIKey: QJTFEOGENUBZDB-FOQAXWDGSA-N
• XLogP: 7.94
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.66
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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 (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126005398) is ethyl (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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 (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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 (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is QJTFEOGENUBZDB-FOQAXWDGSA-N. The full InChI is InChI=1S/C38H32Cl2N2O4S/c1-4-45-37(44)33-34(27-10-6-5-7-11-27)41-38-42(35(33)28-16-14-26(15-17-28)23(2)3)36(43)32(47-38)21-24-9-8-12-29(19-24)46-22-25-13-18-30(39)31(40)20-25/h5-21,23,35H,4,22H2,1-3H3/b32-21+/t35-/m0/s1.

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

ethyl (2E,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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 683.66 g/mol, XLogP of 7.94, 9 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-[(3,4-dichlorophenyl)methoxy]phenyl]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 126005398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).