(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C23H23N5OS — CID 108862038

IUPAC(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)N4CCN(C)CC4)cc3)sc2c1
InChIInChI=1S/C23H23N5OS/c1-16-3-8-20-21(13-16)30-22(26-20)17-4-6-19(7-5-17)25-15-18(14-24)23(29)28-11-9-27(2)10-12-28/h3-8,13,15,25H,9-12H2,1-2H3/b18-15-
InChIKeyZXLVVWNQVVGCAY-SDXDJHTJSA-N
MW417.54 g/mol
LogP3.87
Rot. Bonds4

About (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862038) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108862038
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)N4CCN(C)CC4)cc3)sc2c1
InChIInChI=1S/C23H23N5OS/c1-16-3-8-20-21(13-16)30-22(26-20)17-4-6-19(7-5-17)25-15-18(14-24)23(29)28-11-9-27(2)10-12-28/h3-8,13,15,25H,9-12H2,1-2H3/b18-15-
InChIKeyZXLVVWNQVVGCAY-SDXDJHTJSA-N
XLogP3.87
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)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

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile
CID 108861665
(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863157
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108854627
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108821169
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108841624
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
CID 108522915
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108853881
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504654
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 11316678

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108862038) is (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)N4CCN(C)CC4)cc3)sc2c1.
What is the InChIKey of (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZXLVVWNQVVGCAY-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-3-8-20-21(13-16)30-22(26-20)17-4-6-19(7-5-17)25-15-18(14-24)23(29)28-11-9-27(2)10-12-28/h3-8,13,15,25H,9-12H2,1-2H3/b18-15-.
What are the key properties of (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 417.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).