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

C31H30BrN3O4S — CID 124557564

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

ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557564) has the molecular formula C31H30BrN3O4S and a molecular weight of 620.57 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557564
• Molecular Formula: C31H30BrN3O4S
• Molecular Weight: 620.57 g/mol
• Exact Mass: 619.11
• IUPAC Name: ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C31H30BrN3O4S/c1-6-38-25-14-8-21(9-15-25)28-27(30(37)39-7-2)19(4)33-31-35(28)29(36)26(40-31)17-22-16-18(3)34(20(22)5)24-12-10-23(32)11-13-24/h8-17,28H,6-7H2,1-5H3/b26-17-/t28-/m0/s1
• InChIKey: BNMMQKOWJGKDMO-ASZNLBCTSA-N
• XLogP: 5.37
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.57
LogP ≤ 5	5.37
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 (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557564) is ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

The InChIKey is BNMMQKOWJGKDMO-ASZNLBCTSA-N. The full InChI is InChI=1S/C31H30BrN3O4S/c1-6-38-25-14-8-21(9-15-25)28-27(30(37)39-7-2)19(4)33-31-35(28)29(36)26(40-31)17-22-16-18(3)34(20(22)5)24-12-10-23(32)11-13-24/h8-17,28H,6-7H2,1-5H3/b26-17-/t28-/m0/s1.

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

ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).