(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one

C21H15NO2S — CID 46499345

IUPAC(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C\c2cccs2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H15NO2S/c1-14-8-10-15(11-9-14)20(23)17(13-16-5-4-12-25-16)21-22-18-6-2-3-7-19(18)24-21/h2-13H,1H3/b17-13+
InChIKeyZNYVJXNVRMOZGZ-GHRIWEEISA-N
MW345.42 g/mol
LogP5.62
Rot. Bonds4

About (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one

(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 46499345) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID46499345
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C\c2cccs2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H15NO2S/c1-14-8-10-15(11-9-14)20(23)17(13-16-5-4-12-25-16)21-22-18-6-2-3-7-19(18)24-21/h2-13H,1H3/b17-13+
InChIKeyZNYVJXNVRMOZGZ-GHRIWEEISA-N
XLogP5.62
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 889089
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 46499345) is (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one is Cc1ccc(C(=O)/C(=C\c2cccs2)c2nc3ccccc3o2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ZNYVJXNVRMOZGZ-GHRIWEEISA-N. The full InChI is InChI=1S/C21H15NO2S/c1-14-8-10-15(11-9-14)20(23)17(13-16-5-4-12-25-16)21-22-18-6-2-3-7-19(18)24-21/h2-13H,1H3/b17-13+.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 345.42 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 46499345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).