(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide

C20H20ClN3OS — CID 7510477

IUPAC(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
SMILESCN(C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H20ClN3OS/c1-23(2)13-14-24(18(25)12-11-15-7-4-3-5-8-15)20-22-19-16(21)9-6-10-17(19)26-20/h3-12H,13-14H2,1-2H3/b12-11+
InChIKeyMCLHGKOIGKAXOZ-VAWYXSNFSA-N
MW385.92 g/mol
LogP4.56
Rot. Bonds6

About (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide

(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide (PubChem CID 7510477) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
PubChem CID7510477
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
SMILESCN(C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H20ClN3OS/c1-23(2)13-14-24(18(25)12-11-15-7-4-3-5-8-15)20-22-19-16(21)9-6-10-17(19)26-20/h3-12H,13-14H2,1-2H3/b12-11+
InChIKeyMCLHGKOIGKAXOZ-VAWYXSNFSA-N
XLogP4.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide 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

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 74757509
2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7510476
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74769045
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide;hydrochloride
CID 44923991
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 74757659
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 7510991
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 7208246
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 16808409

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide (CID 7510477) is (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide is CN(C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide?
The InChIKey is MCLHGKOIGKAXOZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-23(2)13-14-24(18(25)12-11-15-7-4-3-5-8-15)20-22-19-16(21)9-6-10-17(19)26-20/h3-12H,13-14H2,1-2H3/b12-11+.
What are the key properties of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide?
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide has a molecular weight of 385.92 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 7510477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).