(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

C22H16ClN3S2 — CID 6305106

About (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 6305106) has the molecular formula C22H16ClN3S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 6305106
• Molecular Formula: C22H16ClN3S2
• Molecular Weight: 421.98 g/mol
• Exact Mass: 421.05
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H16ClN3S2/c1-14-11-16(15(2)26(14)18-9-7-17(23)8-10-18)12-19(13-24)27-22-25-20-5-3-4-6-21(20)28-22/h3-12H,1-2H3/b19-12+
• InChIKey: OMXDETZLMFKDKP-XDHOZWIPSA-N
• XLogP: 7.01
• TPSA: 41.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.98
LogP ≤ 5	7.01
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)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 6305106) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)c(C)n1-c1ccc(Cl)cc1.

What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The InChIKey is OMXDETZLMFKDKP-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H16ClN3S2/c1-14-11-16(15(2)26(14)18-9-7-17(23)8-10-18)12-19(13-24)27-22-25-20-5-3-4-6-21(20)28-22/h3-12H,1-2H3/b19-12+.

What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 421.98 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6305106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).