3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide

C21H19N3O2S — CID 76863740

IUPAC3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1nc2ccccc2s1)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C21H19N3O2S/c1-13(14-6-8-16-15(12-14)7-9-20(26)23-16)22-19(25)10-11-21-24-17-4-2-3-5-18(17)27-21/h2-6,8,10-13H,7,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyJIZANBUALBSDKD-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.07
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide (PubChem CID 76863740) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide
PubChem CID76863740
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1nc2ccccc2s1)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C21H19N3O2S/c1-13(14-6-8-16-15(12-14)7-9-20(26)23-16)22-19(25)10-11-21-24-17-4-2-3-5-18(17)27-21/h2-6,8,10-13H,7,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyJIZANBUALBSDKD-UHFFFAOYSA-N
XLogP4.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide
CID 76863723
(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide
CID 55781211
3-amino-2-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-3-phenylpropanamide
CID 119729796
1-amino-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 119729776
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86860597
2-(dimethylamino)-N-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 94524387
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119729826
(Z)-2-methyl-N-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]pent-2-enamide
CID 94827781
4-(methylamino)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]butanamide
CID 119729786
1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea
CID 94048141
2-amino-2-(2-iodophenyl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]acetamide
CID 166365058

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide (CID 76863740) is 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide is CC(NC(=O)C=Cc1nc2ccccc2s1)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide?
The InChIKey is JIZANBUALBSDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13(14-6-8-16-15(12-14)7-9-20(26)23-16)22-19(25)10-11-21-24-17-4-2-3-5-18(17)27-21/h2-6,8,10-13H,7,9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 76863740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).