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

C22H16N2O2S — CID 41473760

IUPAC(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
SMILESC[C@H](Sc1nc2ccccc2o1)C(=O)n1c2ccccc2c2ccccc21
InChIInChI=1S/C22H16N2O2S/c1-14(27-22-23-17-10-4-7-13-20(17)26-22)21(25)24-18-11-5-2-8-15(18)16-9-3-6-12-19(16)24/h2-14H,1H3/t14-/m0/s1
InChIKeyBJNLAGAXKKOFFV-AWEZNQCLSA-N
MW372.45 g/mol
LogP5.76
Rot. Bonds3

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

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one (PubChem CID 41473760) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
PubChem CID41473760
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
SMILESC[C@H](Sc1nc2ccccc2o1)C(=O)n1c2ccccc2c2ccccc21
InChIInChI=1S/C22H16N2O2S/c1-14(27-22-23-17-10-4-7-13-20(17)26-22)21(25)24-18-11-5-2-8-15(18)16-9-3-6-12-19(16)24/h2-14H,1H3/t14-/m0/s1
InChIKeyBJNLAGAXKKOFFV-AWEZNQCLSA-N
XLogP5.76
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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)propanoic acid
CID 1132680
3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 23945282
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 8893915
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003
6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 40789429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one (CID 41473760) is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one is C[C@H](Sc1nc2ccccc2o1)C(=O)n1c2ccccc2c2ccccc21.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
The InChIKey is BJNLAGAXKKOFFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-14(27-22-23-17-10-4-7-13-20(17)26-22)21(25)24-18-11-5-2-8-15(18)16-9-3-6-12-19(16)24/h2-14H,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one?
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one has a molecular weight of 372.45 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one is sourced from PubChem (CID 41473760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).