(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one

C23H23NO3S — CID 170076797

IUPAC(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one
SMILESCOCC(C)/C=C/C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C23H23NO3S/c1-17(15-26-2)13-14-20(25)16-28-23-24-21(18-9-5-3-6-10-18)22(27-23)19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3/b14-13+
InChIKeyFXTZDJSNEOCFJR-BUHFOSPRSA-N
MW393.51 g/mol
LogP5.51
Rot. Bonds9

About (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one

(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one (PubChem CID 170076797) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one
PubChem CID170076797
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one
SMILESCOCC(C)/C=C/C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C23H23NO3S/c1-17(15-26-2)13-14-20(25)16-28-23-24-21(18-9-5-3-6-10-18)22(27-23)19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3/b14-13+
InChIKeyFXTZDJSNEOCFJR-BUHFOSPRSA-N
XLogP5.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one with MolForge

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Related Compounds

2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 21408561
dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 3953748
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 5037309
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 5198981
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3641827
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
CID 43833962
methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate
CID 15228842
5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 45468337
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 3976740
N-cyclopentyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 3964090

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one?
The IUPAC name of (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one (CID 170076797) is (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one.
What is the SMILES notation for (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one?
The canonical SMILES for (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one is COCC(C)/C=C/C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one?
The InChIKey is FXTZDJSNEOCFJR-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-17(15-26-2)13-14-20(25)16-28-23-24-21(18-9-5-3-6-10-18)22(27-23)19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3/b14-13+.
What are the key properties of (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one?
(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one has a molecular weight of 393.51 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 170076797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).