ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H27BrClN3O4S — CID 165366230

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

ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 165366230) has the molecular formula C30H27BrClN3O4S and a molecular weight of 640.99 g/mol. Its IUPAC name is ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 165366230
• Molecular Formula: C30H27BrClN3O4S
• Molecular Weight: 640.99 g/mol
• Exact Mass: 639.06
• IUPAC Name: ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2OC)n2c(sc(=Cc3cccn3-c3ccc(Cl)cc3)c2=O)=N1
• InChI: InChI=1S/C30H27BrClN3O4S/c1-4-7-23-26(29(37)39-5-2)27(22-16-18(31)9-14-24(22)38-3)35-28(36)25(40-30(35)33-23)17-21-8-6-15-34(21)20-12-10-19(32)11-13-20/h6,8-17,27H,4-5,7H2,1-3H3
• InChIKey: YBSROZGYOUSILH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.99
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 165366230) is ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2OC)n2c(sc(=Cc3cccn3-c3ccc(Cl)cc3)c2=O)=N1.

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

The InChIKey is YBSROZGYOUSILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClN3O4S/c1-4-7-23-26(29(37)39-5-2)27(22-16-18(31)9-14-24(22)38-3)35-28(36)25(40-30(35)33-23)17-21-8-6-15-34(21)20-12-10-19(32)11-13-20/h6,8-17,27H,4-5,7H2,1-3H3.

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

ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 640.99 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(5-bromo-2-methoxyphenyl)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 165366230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).