2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

C19H16N2O4S2 — CID 3948030

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)c3c[nH]c4ccccc34)nc2c1
InChIInChI=1S/C19H16N2O4S2/c1-2-27(23,24)12-7-8-18-16(9-12)21-19(25-18)26-11-17(22)14-10-20-15-6-4-3-5-13(14)15/h3-10,20H,2,11H2,1H3
InChIKeyKYSSCBNPFGIYKD-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.08
Rot. Bonds6

About 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 3948030) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID3948030
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)c3c[nH]c4ccccc34)nc2c1
InChIInChI=1S/C19H16N2O4S2/c1-2-27(23,24)12-7-8-18-16(9-12)21-19(25-18)26-11-17(22)14-10-20-15-6-4-3-5-13(14)15/h3-10,20H,2,11H2,1H3
InChIKeyKYSSCBNPFGIYKD-UHFFFAOYSA-N
XLogP4.08
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 9267725
N,N-diethyl-4-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 1168045
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23855615
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2352833
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone
CID 2415806
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 23903330
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832
1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2409419
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 2392091

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 3948030) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is CCS(=O)(=O)c1ccc2oc(SCC(=O)c3c[nH]c4ccccc34)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is KYSSCBNPFGIYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-2-27(23,24)12-7-8-18-16(9-12)21-19(25-18)26-11-17(22)14-10-20-15-6-4-3-5-13(14)15/h3-10,20H,2,11H2,1H3.
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 400.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 3948030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).