(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide

C20H19ClN2OS — CID 8894169

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C20H19ClN2OS/c1-14(2)13-23(20-22-17-8-3-4-9-18(17)25-20)19(24)11-10-15-6-5-7-16(21)12-15/h3-12,14H,13H2,1-2H3/b11-10+
InChIKeyVRTPUNJWQKCVEK-ZHACJKMWSA-N
MW370.91 g/mol
LogP5.65
Rot. Bonds5

About (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 8894169) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID8894169
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C20H19ClN2OS/c1-14(2)13-23(20-22-17-8-3-4-9-18(17)25-20)19(24)11-10-15-6-5-7-16(21)12-15/h3-12,14H,13H2,1-2H3/b11-10+
InChIKeyVRTPUNJWQKCVEK-ZHACJKMWSA-N
XLogP5.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.65
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-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 2123810
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
N-(1,3-benzothiazol-2-yl)-3,4-dichloro-N-(2-methylpropyl)benzamide
CID 7948646
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 74757659
N-(1,3-benzothiazol-2-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 2479771
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
N-(1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-methylpropyl)-1,2-oxazole-4-carboxamide
CID 24817803
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18576660
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41027086
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
CID 7510477

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide (CID 8894169) is (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CN(C(=O)/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is VRTPUNJWQKCVEK-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c1-14(2)13-23(20-22-17-8-3-4-9-18(17)25-20)19(24)11-10-15-6-5-7-16(21)12-15/h3-12,14H,13H2,1-2H3/b11-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 370.91 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 8894169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).