3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one

C22H16N2O2S — CID 23945282

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
SMILESO=C(CCSc1nc2ccccc2o1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C22H16N2O2S/c25-21(13-14-27-22-23-17-9-3-6-12-20(17)26-22)24-18-10-4-1-7-15(18)16-8-2-5-11-19(16)24/h1-12H,13-14H2
InChIKeyQOOGZHKJTMPYJQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.76
Rot. Bonds4

About 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one

3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one (PubChem CID 23945282) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
PubChem CID23945282
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
SMILESO=C(CCSc1nc2ccccc2o1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C22H16N2O2S/c25-21(13-14-27-22-23-17-9-3-6-12-20(17)26-22)24-18-10-4-1-7-15(18)16-8-2-5-11-19(16)24/h1-12H,13-14H2
InChIKeyQOOGZHKJTMPYJQ-UHFFFAOYSA-N
XLogP5.76
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 41473760
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide
CID 43290028
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-carbazol-9-ylpropan-1-one
CID 23775260
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
CID 23833277
(2-carbazol-9-yl-2-oxoethyl) 2-(1,3-benzoxazol-2-yl)benzoate
CID 23859986

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one (CID 23945282) is 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one is O=C(CCSc1nc2ccccc2o1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
The InChIKey is QOOGZHKJTMPYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S/c25-21(13-14-27-22-23-17-9-3-6-12-20(17)26-22)24-18-10-4-1-7-15(18)16-8-2-5-11-19(16)24/h1-12H,13-14H2.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one has a molecular weight of 372.45 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one is sourced from PubChem (CID 23945282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).