(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

C20H17ClN4OS2 — CID 18589863

IUPAC(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H17ClN4OS2/c21-15-4-6-17-18(13-15)28-20(23-17)25(10-2-9-24-11-8-22-14-24)19(26)7-5-16-3-1-12-27-16/h1,3-8,11-14H,2,9-10H2/b7-5+
InChIKeyGLGUNFGMLLHVCO-FNORWQNLSA-N
MW428.97 g/mol
LogP5.34
Rot. Bonds7

About (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 18589863) has the molecular formula C20H17ClN4OS2 and a molecular weight of 428.97 g/mol. Its IUPAC name is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID18589863
Molecular FormulaC20H17ClN4OS2
Molecular Weight428.97 g/mol
Exact Mass428.05
IUPAC Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H17ClN4OS2/c21-15-4-6-17-18(13-15)28-20(23-17)25(10-2-9-24-11-8-22-14-24)19(26)7-5-16-3-1-12-27-16/h1,3-8,11-14H,2,9-10H2/b7-5+
InChIKeyGLGUNFGMLLHVCO-FNORWQNLSA-N
XLogP5.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589901
(E)-N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 16824140
(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-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18589798
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 44522243
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452703
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452705
2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
CID 7511400
(E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride
CID 44909233
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 41110374
N-(3-imidazol-1-ylpropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 73452701
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 16824180

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (CID 18589863) is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is GLGUNFGMLLHVCO-FNORWQNLSA-N. The full InChI is InChI=1S/C20H17ClN4OS2/c21-15-4-6-17-18(13-15)28-20(23-17)25(10-2-9-24-11-8-22-14-24)19(26)7-5-16-3-1-12-27-16/h1,3-8,11-14H,2,9-10H2/b7-5+.
What are the key properties of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 428.97 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 18589863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).