1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone

C20H21N3OS2 — CID 25101072

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone
SMILESCN(C)c1ccc2sc(SCC(=O)N3CCCc4ccccc43)nc2c1
InChIInChI=1S/C20H21N3OS2/c1-22(2)15-9-10-18-16(12-15)21-20(26-18)25-13-19(24)23-11-5-7-14-6-3-4-8-17(14)23/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyCUJBUNVTPJKIDG-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.43
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone (PubChem CID 25101072) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone
PubChem CID25101072
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone
SMILESCN(C)c1ccc2sc(SCC(=O)N3CCCc4ccccc43)nc2c1
InChIInChI=1S/C20H21N3OS2/c1-22(2)15-9-10-18-16(12-15)21-20(26-18)25-13-19(24)23-11-5-7-14-6-3-4-8-17(14)23/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyCUJBUNVTPJKIDG-UHFFFAOYSA-N
XLogP4.43
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_P(1)', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone 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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 59467896
2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143675185
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 30862978
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(dimethylamino)benzamide
CID 53125847
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone
CID 4148851
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
CID 4179605
N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide
CID 23994346
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,6-dimethylquinolin-2-yl)sulfanylethanone
CID 1143736
2,4-dichloro-N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23989309

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone (CID 25101072) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone is CN(C)c1ccc2sc(SCC(=O)N3CCCc4ccccc43)nc2c1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The InChIKey is CUJBUNVTPJKIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-22(2)15-9-10-18-16(12-15)21-20(26-18)25-13-19(24)23-11-5-7-14-6-3-4-8-17(14)23/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone has a molecular weight of 383.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 25101072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).