(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

C20H18N2O3S2 — CID 60530125

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S2/c1-27(24,25)15-8-9-17-14(13-15)5-4-12-22(17)20(23)11-10-19-21-16-6-2-3-7-18(16)26-19/h2-3,6-11,13H,4-5,12H2,1H3/b11-10+
InChIKeyQAWQRXHEYKBTRC-ZHACJKMWSA-N
MW398.51 g/mol
LogP3.69
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (PubChem CID 60530125) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
PubChem CID60530125
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S2/c1-27(24,25)15-8-9-17-14(13-15)5-4-12-22(17)20(23)11-10-19-21-16-6-2-3-7-18(16)26-19/h2-3,6-11,13H,4-5,12H2,1H3/b11-10+
InChIKeyQAWQRXHEYKBTRC-ZHACJKMWSA-N
XLogP3.69
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one 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

(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 55661641
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 55872525
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(2-methylquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60530096
1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55434379
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905084
(3-hydroxyquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71911434
1-acetyl-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 16582038
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 55661378
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (CID 60530125) is (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The InChIKey is QAWQRXHEYKBTRC-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-27(24,25)15-8-9-17-14(13-15)5-4-12-22(17)20(23)11-10-19-21-16-6-2-3-7-18(16)26-19/h2-3,6-11,13H,4-5,12H2,1H3/b11-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one has a molecular weight of 398.51 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 60530125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).