(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C30H22BrN3S2 — CID 167895492

About (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 167895492) has the molecular formula C30H22BrN3S2 and a molecular weight of 568.57 g/mol. Its IUPAC name is (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 167895492
• Molecular Formula: C30H22BrN3S2
• Molecular Weight: 568.57 g/mol
• Exact Mass: 567.04
• IUPAC Name: (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C(\C#N)c2nc(-c3ccc(Sc4ccccc4)cc3)cs2)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C30H22BrN3S2/c1-20-16-23(21(2)34(20)26-12-10-25(31)11-13-26)17-24(18-32)30-33-29(19-35-30)22-8-14-28(15-9-22)36-27-6-4-3-5-7-27/h3-17,19H,1-2H3/b24-17+
• InChIKey: OZDCDMSLFRUYQD-JJIBRWJFSA-N
• XLogP: 9.20
• TPSA: 41.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 167895492) is (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc(-c3ccc(Sc4ccccc4)cc3)cs2)c(C)n1-c1ccc(Br)cc1.

What is the InChIKey of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is OZDCDMSLFRUYQD-JJIBRWJFSA-N. The full InChI is InChI=1S/C30H22BrN3S2/c1-20-16-23(21(2)34(20)26-12-10-25(31)11-13-26)17-24(18-32)30-33-29(19-35-30)22-8-14-28(15-9-22)36-27-6-4-3-5-7-27/h3-17,19H,1-2H3/b24-17+.

What are the key properties of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 568.57 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 167895492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).