4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine

C22H22FN4O3S2- — CID 158742916

IUPAC4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C1[C@@H](N2CCCc3cc(F)ccc32)CCN1c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C19H19FN2O3S.C3H4N2S/c20-14-3-8-17-13(12-14)2-1-10-22(17)18-9-11-21(19(18)23)15-4-6-16(7-5-15)26(24)25;4-3-5-1-2-6-3/h3-8,12,18H,1-2,9-11H2,(H,24,25);1-2H,(H2,4,5)/p-1/t18-;/m0./s1
InChIKeyGDGZVBAZAIYNCL-FERBBOLQSA-M
MW473.58 g/mol
LogP3.35
Rot. Bonds3

About 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine

4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine (PubChem CID 158742916) has the molecular formula C22H22FN4O3S2- and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
PubChem CID158742916
Molecular FormulaC22H22FN4O3S2-
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C1[C@@H](N2CCCc3cc(F)ccc32)CCN1c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C19H19FN2O3S.C3H4N2S/c20-14-3-8-17-13(12-14)2-1-10-22(17)18-9-11-21(19(18)23)15-4-6-16(7-5-15)26(24)25;4-3-5-1-2-6-3/h3-8,12,18H,1-2,9-11H2,(H,24,25);1-2H,(H2,4,5)/p-1/t18-;/m0./s1
InChIKeyGDGZVBAZAIYNCL-FERBBOLQSA-M
XLogP3.35
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid
CID 58215099
4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
CID 157060733
4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine
CID 162048651
4-[(3S)-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 160519982
4-bromo-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(3R)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidin-2-one;methane
CID 159512133
4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466398
4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466185
4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 97011711
4-[(3S)-3-(4-chloro-5-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466153
4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158508347
4-[(3R)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 58215396
4-[(3S)-3-(4,5-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158878992

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
The IUPAC name of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine (CID 158742916) is 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
The canonical SMILES for 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine is Nc1nccs1.O=C1[C@@H](N2CCCc3cc(F)ccc32)CCN1c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
The InChIKey is GDGZVBAZAIYNCL-FERBBOLQSA-M. The full InChI is InChI=1S/C19H19FN2O3S.C3H4N2S/c20-14-3-8-17-13(12-14)2-1-10-22(17)18-9-11-21(19(18)23)15-4-6-16(7-5-15)26(24)25;4-3-5-1-2-6-3/h3-8,12,18H,1-2,9-11H2,(H,24,25);1-2H,(H2,4,5)/p-1/t18-;/m0./s1.
What are the key properties of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine has a molecular weight of 473.58 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine is sourced from PubChem (CID 158742916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).