3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one

C16H10BrNO2S — CID 4075683

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one
SMILESO=C(C=CSc1nc2ccccc2o1)c1cccc(Br)c1
InChIInChI=1S/C16H10BrNO2S/c17-12-5-3-4-11(10-12)14(19)8-9-21-16-18-13-6-1-2-7-15(13)20-16/h1-10H
InChIKeyRKBMUGZBUGFBDU-UHFFFAOYSA-N
MW360.23 g/mol
LogP5.08
Rot. Bonds4

About 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one

3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one (PubChem CID 4075683) has the molecular formula C16H10BrNO2S and a molecular weight of 360.23 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one
PubChem CID4075683
Molecular FormulaC16H10BrNO2S
Molecular Weight360.23 g/mol
Exact Mass358.96
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one
SMILESO=C(C=CSc1nc2ccccc2o1)c1cccc(Br)c1
InChIInChI=1S/C16H10BrNO2S/c17-12-5-3-4-11(10-12)14(19)8-9-21-16-18-13-6-1-2-7-15(13)20-16/h1-10H
InChIKeyRKBMUGZBUGFBDU-UHFFFAOYSA-N
XLogP5.08
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.23
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one
CID 2801899
1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
CID 554741
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
CID 23833277
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136803400
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide
CID 1048662
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 23889489

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one (CID 4075683) is 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one is O=C(C=CSc1nc2ccccc2o1)c1cccc(Br)c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one?
The InChIKey is RKBMUGZBUGFBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO2S/c17-12-5-3-4-11(10-12)14(19)8-9-21-16-18-13-6-1-2-7-15(13)20-16/h1-10H.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one?
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one has a molecular weight of 360.23 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 4075683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).