(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C20H16F2N2O3S2 — CID 58182325

IUPAC(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C20H16F2N2O3S2/c21-14-3-5-17(22)16(11-14)20(25)24-8-1-2-13-10-15(4-6-18(13)24)29(26,27)12-19-23-7-9-28-19/h3-7,9-11H,1-2,8,12H2
InChIKeyLBDBFAXATRGHBS-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.99
Rot. Bonds4

About (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 58182325) has the molecular formula C20H16F2N2O3S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID58182325
Molecular FormulaC20H16F2N2O3S2
Molecular Weight434.49 g/mol
Exact Mass434.06
IUPAC Name(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C20H16F2N2O3S2/c21-14-3-5-17(22)16(11-14)20(25)24-8-1-2-13-10-15(4-6-18(13)24)29(26,27)12-19-23-7-9-28-19/h3-7,9-11H,1-2,8,12H2
InChIKeyLBDBFAXATRGHBS-UHFFFAOYSA-N
XLogP3.99
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58182297
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 58182290
2-phenoxy-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58182309
1-(5-bromo-2-fluorobenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435230
1-(2-bromo-5-fluorobenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435206
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
N,N-diethyl-3-(6-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-4-methylbenzenesulfonamide
CID 55614517
4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158670556
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
4-fluoro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 7498891
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(2-methylphenyl)methanone
CID 47168679
4-(5-fluoro-2-isocyanophenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 159927665

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 58182325) is (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(c1cc(F)ccc1F)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is LBDBFAXATRGHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S2/c21-14-3-5-17(22)16(11-14)20(25)24-8-1-2-13-10-15(4-6-18(13)24)29(26,27)12-19-23-7-9-28-19/h3-7,9-11H,1-2,8,12H2.
What are the key properties of (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 434.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 58182325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).