(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide

C21H22ClN3OS — CID 41027086

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c1-24(2)14-7-15-25(21-23-18-10-5-6-11-19(18)27-21)20(26)13-12-16-8-3-4-9-17(16)22/h3-6,8-13H,7,14-15H2,1-2H3/b13-12+
InChIKeyCKMNKDZGBIDNKZ-OUKQBFOZSA-N
MW399.95 g/mol
LogP4.95
Rot. Bonds7

About (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide (PubChem CID 41027086) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
PubChem CID41027086
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c1-24(2)14-7-15-25(21-23-18-10-5-6-11-19(18)27-21)20(26)13-12-16-8-3-4-9-17(16)22/h3-6,8-13H,7,14-15H2,1-2H3/b13-12+
InChIKeyCKMNKDZGBIDNKZ-OUKQBFOZSA-N
XLogP4.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 74757509
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 74757659
3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74769045
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494418
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[3-(dimethylamino)propyl]benzamide
CID 7577445
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 74757662
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929489
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride
CID 44908898
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
CID 7510477
N-(1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41341076

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide (CID 41027086) is (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide is CN(C)CCCN(C(=O)/C=C/c1ccccc1Cl)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
The InChIKey is CKMNKDZGBIDNKZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-24(2)14-7-15-25(21-23-18-10-5-6-11-19(18)27-21)20(26)13-12-16-8-3-4-9-17(16)22/h3-6,8-13H,7,14-15H2,1-2H3/b13-12+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide has a molecular weight of 399.95 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 41027086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).