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

C21H15ClN2OS2 — CID 41110374

IUPAC(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(Cc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H15ClN2OS2/c22-16-8-10-18-19(13-16)27-21(23-18)24(14-15-5-2-1-3-6-15)20(25)11-9-17-7-4-12-26-17/h1-13H,14H2/b11-9+
InChIKeyFQUIHFYPHZGXOB-PKNBQFBNSA-N
MW410.95 g/mol
LogP6.26
Rot. Bonds5

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

(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 41110374) has the molecular formula C21H15ClN2OS2 and a molecular weight of 410.95 g/mol. Its IUPAC name is (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID41110374
Molecular FormulaC21H15ClN2OS2
Molecular Weight410.95 g/mol
Exact Mass410.03
IUPAC Name(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(Cc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H15ClN2OS2/c22-16-8-10-18-19(13-16)27-21(23-18)24(14-15-5-2-1-3-6-15)20(25)11-9-17-7-4-12-26-17/h1-13H,14H2/b11-9+
InChIKeyFQUIHFYPHZGXOB-PKNBQFBNSA-N
XLogP6.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 56.26
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

2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
CID 7511400
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589863
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962490
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18572567
(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 24761833
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962443
(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41345262
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 74757659
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 41110374) is (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)N(Cc1ccccc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is FQUIHFYPHZGXOB-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H15ClN2OS2/c22-16-8-10-18-19(13-16)27-21(23-18)24(14-15-5-2-1-3-6-15)20(25)11-9-17-7-4-12-26-17/h1-13H,14H2/b11-9+.
What are the key properties of (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 410.95 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 41110374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).