4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one

C16H9NO3S — CID 23962876

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
SMILESO=c1cc(Sc2nc3ccccc3o2)c2ccccc2o1
InChIInChI=1S/C16H9NO3S/c18-15-9-14(10-5-1-3-7-12(10)19-15)21-16-17-11-6-2-4-8-13(11)20-16/h1-9H
InChIKeyPKCVZKAUDDDFAI-UHFFFAOYSA-N
MW295.32 g/mol
LogP4.09
Rot. Bonds2

About 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one

4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one (PubChem CID 23962876) has the molecular formula C16H9NO3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
PubChem CID23962876
Molecular FormulaC16H9NO3S
Molecular Weight295.32 g/mol
Exact Mass295.03
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
SMILESO=c1cc(Sc2nc3ccccc3o2)c2ccccc2o1
InChIInChI=1S/C16H9NO3S/c18-15-9-14(10-5-1-3-7-12(10)19-15)21-16-17-11-6-2-4-8-13(11)20-16/h1-9H
InChIKeyPKCVZKAUDDDFAI-UHFFFAOYSA-N
XLogP4.09
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(1,3-benzoxazol-2-ylsulfanyl)benzamide
CID 63356630
3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114288987
4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
CID 23501102
6-(1,3-benzoxazol-2-ylsulfanyl)-1H-indazol-5-amine
CID 107491370
4-(1-methylimidazol-2-yl)sulfanylchromen-2-one
CID 15942976
4-(2-hydroxyethylsulfanyl)chromen-2-one
CID 119082990
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798176
4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one
CID 25128694
[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657650
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
CID 78951937
3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide
CID 60987266

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one (CID 23962876) is 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one is O=c1cc(Sc2nc3ccccc3o2)c2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one?
The InChIKey is PKCVZKAUDDDFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3S/c18-15-9-14(10-5-1-3-7-12(10)19-15)21-16-17-11-6-2-4-8-13(11)20-16/h1-9H.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one?
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one has a molecular weight of 295.32 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one is sourced from PubChem (CID 23962876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).