3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one

C17H18N2O3S2 — CID 22638559

IUPAC3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one
SMILESCC(C)(C)S(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIInChI=1S/C17H18N2O3S2/c1-17(2,3)24(21,22)10-15-18-14(9-23-15)12-8-11-6-4-5-7-13(11)19-16(12)20/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyMDBILLYJMIJRSL-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.36
Rot. Bonds3

About 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one

3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one (PubChem CID 22638559) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one
PubChem CID22638559
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one
SMILESCC(C)(C)S(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIInChI=1S/C17H18N2O3S2/c1-17(2,3)24(21,22)10-15-18-14(9-23-15)12-8-11-6-4-5-7-13(11)19-16(12)20/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyMDBILLYJMIJRSL-UHFFFAOYSA-N
XLogP3.36
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one (CID 22638559) is 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one is CC(C)(C)S(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1.
What is the InChIKey of 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
The InChIKey is MDBILLYJMIJRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-17(2,3)24(21,22)10-15-18-14(9-23-15)12-8-11-6-4-5-7-13(11)19-16(12)20/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one has a molecular weight of 362.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 22638559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).