2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C20H18F2N4OS3 — CID 4309719

IUPAC2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)N1CCCc2ccccc21
InChIInChI=1S/C20H18F2N4OS3/c21-18(22)29-15-9-7-14(8-10-15)23-19-24-25-20(30-19)28-12-17(27)26-11-3-5-13-4-1-2-6-16(13)26/h1-2,4,6-10,18H,3,5,11-12H2,(H,23,24)
InChIKeyGPJRRKGPLMGGSR-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.67
Rot. Bonds7

About 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 4309719) has the molecular formula C20H18F2N4OS3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID4309719
Molecular FormulaC20H18F2N4OS3
Molecular Weight464.59 g/mol
Exact Mass464.06
IUPAC Name2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)N1CCCc2ccccc21
InChIInChI=1S/C20H18F2N4OS3/c21-18(22)29-15-9-7-14(8-10-15)23-19-24-25-20(30-19)28-12-17(27)26-11-3-5-13-4-1-2-6-16(13)26/h1-2,4,6-10,18H,3,5,11-12H2,(H,23,24)
InChIKeyGPJRRKGPLMGGSR-UHFFFAOYSA-N
XLogP5.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)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-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439
4-tert-butyl-N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3263653
1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3688160
1-(2,3-dihydroindol-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798201
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-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 42901832
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 5051757
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 4625526
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 4141036
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 43814548

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 4309719) is 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)N1CCCc2ccccc21.
What is the InChIKey of 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is GPJRRKGPLMGGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS3/c21-18(22)29-15-9-7-14(8-10-15)23-19-24-25-20(30-19)28-12-17(27)26-11-3-5-13-4-1-2-6-16(13)26/h1-2,4,6-10,18H,3,5,11-12H2,(H,23,24).
What are the key properties of 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 464.59 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 4309719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).