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

C21H14ClN3S — CID 16649384

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile
SMILESCn1c(/C=C(\C#N)c2nc3ccccc3s2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3S/c1-25-17(10-11-19(25)14-6-8-16(22)9-7-14)12-15(13-23)21-24-18-4-2-3-5-20(18)26-21/h2-12H,1H3/b15-12+
InChIKeyIDYPLYGGPGSXAF-NTCAYCPXSA-N
MW375.88 g/mol
LogP6.02
Rot. Bonds3

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

(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile (PubChem CID 16649384) has the molecular formula C21H14ClN3S and a molecular weight of 375.88 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile
PubChem CID16649384
Molecular FormulaC21H14ClN3S
Molecular Weight375.88 g/mol
Exact Mass375.06
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile
SMILESCn1c(/C=C(\C#N)c2nc3ccccc3s2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3S/c1-25-17(10-11-19(25)14-6-8-16(22)9-7-14)12-15(13-23)21-24-18-4-2-3-5-20(18)26-21/h2-12H,1H3/b15-12+
InChIKeyIDYPLYGGPGSXAF-NTCAYCPXSA-N
XLogP6.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.88
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile (CID 16649384) is (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile is Cn1c(/C=C(\C#N)c2nc3ccccc3s2)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile?
The InChIKey is IDYPLYGGPGSXAF-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H14ClN3S/c1-25-17(10-11-19(25)14-6-8-16(22)9-7-14)12-15(13-23)21-24-18-4-2-3-5-20(18)26-21/h2-12H,1H3/b15-12+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile has a molecular weight of 375.88 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 16649384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).