(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide

C19H13N3OS — CID 55784269

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc2ncccc2c1
InChIInChI=1S/C19H13N3OS/c23-18(9-10-19-22-16-5-1-2-6-17(16)24-19)21-14-7-8-15-13(12-14)4-3-11-20-15/h1-12H,(H,21,23)/b10-9+
InChIKeyXXUKLVGQFNYPQT-MDZDMXLPSA-N
MW331.40 g/mol
LogP4.50
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide (PubChem CID 55784269) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
PubChem CID55784269
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc2ncccc2c1
InChIInChI=1S/C19H13N3OS/c23-18(9-10-19-22-16-5-1-2-6-17(16)24-19)21-14-7-8-15-13(12-14)4-3-11-20-15/h1-12H,(H,21,23)/b10-9+
InChIKeyXXUKLVGQFNYPQT-MDZDMXLPSA-N
XLogP4.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
(E)-3-(4-methylphenyl)-N-quinolin-6-ylprop-2-enamide
CID 55731322
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 7957144
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
CID 67865819
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
CID 55672885
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide (CID 55784269) is (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1ccc2ncccc2c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide?
The InChIKey is XXUKLVGQFNYPQT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H13N3OS/c23-18(9-10-19-22-16-5-1-2-6-17(16)24-19)21-14-7-8-15-13(12-14)4-3-11-20-15/h1-12H,(H,21,23)/b10-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide has a molecular weight of 331.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide is sourced from PubChem (CID 55784269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).