(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

C23H22BrN3S — CID 6019422

About (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 6019422) has the molecular formula C23H22BrN3S and a molecular weight of 452.42 g/mol. Its IUPAC name is (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
• PubChem CID: 6019422
• Molecular Formula: C23H22BrN3S
• Molecular Weight: 452.42 g/mol
• Exact Mass: 451.07
• IUPAC Name: (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
• SMILES: Cc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H22BrN3S/c1-14-4-9-21-22(10-14)28-23(26-21)18(13-25)12-17-11-15(2)27(16(17)3)20-7-5-19(24)6-8-20/h5-8,11-12,14H,4,9-10H2,1-3H3/b18-12+
• InChIKey: COOYYYZPIPYIJJ-LDADJPATSA-N
• XLogP: 6.50
• TPSA: 41.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 6019422) is (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)c(C)n1-c1ccc(Br)cc1.

What is the InChIKey of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?

The InChIKey is COOYYYZPIPYIJJ-LDADJPATSA-N. The full InChI is InChI=1S/C23H22BrN3S/c1-14-4-9-21-22(10-14)28-23(26-21)18(13-25)12-17-11-15(2)27(16(17)3)20-7-5-19(24)6-8-20/h5-8,11-12,14H,4,9-10H2,1-3H3/b18-12+.

What are the key properties of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?

(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 452.42 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6019422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).