4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C23H14N2O3S — CID 3870877

IUPAC4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=C(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C23H14N2O3S/c26-22-19(25-21(28-22)16-11-5-2-6-12-16)20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)27-23/h1-14H
InChIKeyLANVKGJNKCBSFG-UHFFFAOYSA-N
MW398.44 g/mol
LogP5.29
Rot. Bonds4

About 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 3870877) has the molecular formula C23H14N2O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID3870877
Molecular FormulaC23H14N2O3S
Molecular Weight398.44 g/mol
Exact Mass398.07
IUPAC Name4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=C(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C23H14N2O3S/c26-22-19(25-21(28-22)16-11-5-2-6-12-16)20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)27-23/h1-14H
InChIKeyLANVKGJNKCBSFG-UHFFFAOYSA-N
XLogP5.29
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid
CID 124657850
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
(4E)-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 58657938
4-[bis(dimethylamino)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 21179103
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
N-[2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethylidene]hydroxylamine
CID 592364
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 4075683
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 3870877) is 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=NC1=C(Sc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is LANVKGJNKCBSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O3S/c26-22-19(25-21(28-22)16-11-5-2-6-12-16)20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)27-23/h1-14H.
What are the key properties of 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 398.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzoxazol-2-ylsulfanyl(phenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3870877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).