(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide

C20H17ClN4OS — CID 108854627

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
SMILESCc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCCCl)cc3)sc2c1
InChIInChI=1S/C20H17ClN4OS/c1-13-2-7-17-18(10-13)27-20(25-17)14-3-5-16(6-4-14)24-12-15(11-22)19(26)23-9-8-21/h2-7,10,12,24H,8-9H2,1H3,(H,23,26)/b15-12-
InChIKeyQBWKZNFUYBQJRY-QINSGFPZSA-N
MW396.90 g/mol
LogP4.45
Rot. Bonds6

About (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (PubChem CID 108854627) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
PubChem CID108854627
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
SMILESCc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCCCl)cc3)sc2c1
InChIInChI=1S/C20H17ClN4OS/c1-13-2-7-17-18(10-13)27-20(25-17)14-3-5-16(6-4-14)24-12-15(11-22)19(26)23-9-8-21/h2-7,10,12,24H,8-9H2,1H3,(H,23,26)/b15-12-
InChIKeyQBWKZNFUYBQJRY-QINSGFPZSA-N
XLogP4.45
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108841624
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108821169
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108853881
(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862038
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile
CID 108861665
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108525845
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (CID 108854627) is (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCCCl)cc3)sc2c1.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?
The InChIKey is QBWKZNFUYBQJRY-QINSGFPZSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-2-7-17-18(10-13)27-20(25-17)14-3-5-16(6-4-14)24-12-15(11-22)19(26)23-9-8-21/h2-7,10,12,24H,8-9H2,1H3,(H,23,26)/b15-12-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide has a molecular weight of 396.90 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108854627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).