ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H32BrN3O4S — CID 5123241

About ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5123241) has the molecular formula C39H32BrN3O4S and a molecular weight of 718.67 g/mol. Its IUPAC name is ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5123241
• Molecular Formula: C39H32BrN3O4S
• Molecular Weight: 718.67 g/mol
• Exact Mass: 717.13
• IUPAC Name: ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2C1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C39H32BrN3O4S/c1-5-47-38(45)34-35(26-12-7-6-8-13-26)41-39-43(36(34)33-30-14-10-9-11-25(30)15-20-31(33)46-4)37(44)32(48-39)22-27-21-23(2)42(24(27)3)29-18-16-28(40)17-19-29/h6-22,36H,5H2,1-4H3
• InChIKey: DCGOCNUUHHYXJM-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.67
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5123241) is ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2C1c1c(OC)ccc2ccccc12.

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

The InChIKey is DCGOCNUUHHYXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrN3O4S/c1-5-47-38(45)34-35(26-12-7-6-8-13-26)41-39-43(36(34)33-30-14-10-9-11-25(30)15-20-31(33)46-4)37(44)32(48-39)22-27-21-23(2)42(24(27)3)29-18-16-28(40)17-19-29/h6-22,36H,5H2,1-4H3.

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

ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 718.67 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5123241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).