2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile

C20H13ClN4S — CID 2789981

IUPAC2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C20H13ClN4S/c1-13-16(19(21)25(24-13)15-7-3-2-4-8-15)11-14(12-22)20-23-17-9-5-6-10-18(17)26-20/h2-11H,1H3
InChIKeyLCUHZCYFVGPRFI-UHFFFAOYSA-N
MW376.87 g/mol
LogP5.51
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 2789981) has the molecular formula C20H13ClN4S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID2789981
Molecular FormulaC20H13ClN4S
Molecular Weight376.87 g/mol
Exact Mass376.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C20H13ClN4S/c1-13-16(19(21)25(24-13)15-7-3-2-4-8-15)11-14(12-22)20-23-17-9-5-6-10-18(17)26-20/h2-11H,1H3
InChIKeyLCUHZCYFVGPRFI-UHFFFAOYSA-N
XLogP5.51
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.87
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile
CID 4830744
(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
CID 44601517
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47005650
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6038453
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807097
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
CID 16649395
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 2789981) is 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is LCUHZCYFVGPRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4S/c1-13-16(19(21)25(24-13)15-7-3-2-4-8-15)11-14(12-22)20-23-17-9-5-6-10-18(17)26-20/h2-11H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 376.87 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 2789981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).