6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one

C20H18N2O2S2 — CID 10022798

IUPAC6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(-c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)ccc1SC
InChIInChI=1S/C20H18N2O2S2/c1-24-17-10-14(4-7-18(17)25-2)20-22-16(11-26-20)13-3-6-15-12(9-13)5-8-19(23)21-15/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,21,23)
InChIKeyXFNKVUOCXXQVLS-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.09
Rot. Bonds4

About 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one

6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 10022798) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID10022798
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(-c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)ccc1SC
InChIInChI=1S/C20H18N2O2S2/c1-24-17-10-14(4-7-18(17)25-2)20-22-16(11-26-20)13-3-6-15-12(9-13)5-8-19(23)21-15/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,21,23)
InChIKeyXFNKVUOCXXQVLS-UHFFFAOYSA-N
XLogP5.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one (CID 10022798) is 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one is COc1cc(-c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)ccc1SC.
What is the InChIKey of 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XFNKVUOCXXQVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-24-17-10-14(4-7-18(17)25-2)20-22-16(11-26-20)13-3-6-15-12(9-13)5-8-19(23)21-15/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,21,23).
What are the key properties of 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 382.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxy-4-methylsulfanylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 10022798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).