3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one

C20H16N2O3S2 — CID 142273118

IUPAC3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(-c3csc(CS(=O)c4ccccc4)n3)c(=O)[nH]c2c1
InChIInChI=1S/C20H16N2O3S2/c1-25-14-8-7-13-9-16(20(23)22-17(13)10-14)18-11-26-19(21-18)12-27(24)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,23)
InChIKeyRFAWJMZVOHSDNA-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.97
Rot. Bonds5

About 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one

3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one (PubChem CID 142273118) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one
PubChem CID142273118
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(-c3csc(CS(=O)c4ccccc4)n3)c(=O)[nH]c2c1
InChIInChI=1S/C20H16N2O3S2/c1-25-14-8-7-13-9-16(20(23)22-17(13)10-14)18-11-26-19(21-18)12-27(24)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,23)
InChIKeyRFAWJMZVOHSDNA-UHFFFAOYSA-N
XLogP3.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one (CID 142273118) is 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(-c3csc(CS(=O)c4ccccc4)n3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is RFAWJMZVOHSDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-25-14-8-7-13-9-16(20(23)22-17(13)10-14)18-11-26-19(21-18)12-27(24)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one?
3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 396.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfinylmethyl)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 142273118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).