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

C30H24Cl2N2O4S — CID 2860732

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

ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2860732) has the molecular formula C30H24Cl2N2O4S and a molecular weight of 579.51 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2860732
• Molecular Formula: C30H24Cl2N2O4S
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.08
• IUPAC Name: ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4Cl)cc3)c(=O)n2C1c1ccccc1Cl
• InChI: InChI=1S/C30H24Cl2N2O4S/c1-3-37-29(36)26-18(2)33-30-34(27(26)22-9-5-7-11-24(22)32)28(35)25(39-30)16-19-12-14-21(15-13-19)38-17-20-8-4-6-10-23(20)31/h4-16,27H,3,17H2,1-2H3
• InChIKey: QLIWCBSZDIWWLL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2860732) is ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4Cl)cc3)c(=O)n2C1c1ccccc1Cl.

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

The InChIKey is QLIWCBSZDIWWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4S/c1-3-37-29(36)26-18(2)33-30-34(27(26)22-9-5-7-11-24(22)32)28(35)25(39-30)16-19-12-14-21(15-13-19)38-17-20-8-4-6-10-23(20)31/h4-16,27H,3,17H2,1-2H3.

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

ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.51 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2860732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).