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

C14H12N2O3S2 — CID 10149755

IUPAC3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one
SMILESCS(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIInChI=1S/C14H12N2O3S2/c1-21(18,19)8-13-15-12(7-20-13)10-6-9-4-2-3-5-11(9)16-14(10)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyXMXPIQYFFZLPFX-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.20
Rot. Bonds3

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

3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one (PubChem CID 10149755) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one
PubChem CID10149755
Molecular FormulaC14H12N2O3S2
Molecular Weight320.39 g/mol
Exact Mass320.03
IUPAC Name3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one
SMILESCS(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIInChI=1S/C14H12N2O3S2/c1-21(18,19)8-13-15-12(7-20-13)10-6-9-4-2-3-5-11(9)16-14(10)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyXMXPIQYFFZLPFX-UHFFFAOYSA-N
XLogP2.20
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one (CID 10149755) is 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one is CS(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1.
What is the InChIKey of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
The InChIKey is XMXPIQYFFZLPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-21(18,19)8-13-15-12(7-20-13)10-6-9-4-2-3-5-11(9)16-14(10)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one?
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one has a molecular weight of 320.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 10149755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).