(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide

C19H17ClN2OS — CID 8820333

IUPAC(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2OS/c1-13(19-21-16-8-3-4-9-17(16)24-19)22(2)18(23)11-10-14-6-5-7-15(20)12-14/h3-13H,1-2H3/b11-10+/t13-/m0/s1
InChIKeyLWHHXMDEGCNACX-NHAQELONSA-N
MW356.88 g/mol
LogP5.18
Rot. Bonds4

About (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide

(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide (PubChem CID 8820333) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
PubChem CID8820333
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2OS/c1-13(19-21-16-8-3-4-9-17(16)24-19)22(2)18(23)11-10-14-6-5-7-15(20)12-14/h3-13H,1-2H3/b11-10+/t13-/m0/s1
InChIKeyLWHHXMDEGCNACX-NHAQELONSA-N
XLogP5.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
CID 9469368
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 8894169
(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
CID 98662400
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9406199
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide
CID 9406307
(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 9406557
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 40844535
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-5-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 9469557
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide (CID 8820333) is (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide?
The InChIKey is LWHHXMDEGCNACX-NHAQELONSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-13(19-21-16-8-3-4-9-17(16)24-19)22(2)18(23)11-10-14-6-5-7-15(20)12-14/h3-13H,1-2H3/b11-10+/t13-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide?
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide has a molecular weight of 356.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 8820333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).