1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone

C19H13NOS — CID 100923299

IUPAC1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2ccccc2)nc1C#Cc1ccccc1
InChIInChI=1S/C19H13NOS/c1-14(21)18-17(13-12-15-8-4-2-5-9-15)20-19(22-18)16-10-6-3-7-11-16/h2-11H,1H3
InChIKeyTWBNVMWBWOCHBE-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.41
Rot. Bonds2

About 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone

1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 100923299) has the molecular formula C19H13NOS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone
PubChem CID100923299
Molecular FormulaC19H13NOS
Molecular Weight303.39 g/mol
Exact Mass303.07
IUPAC Name1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2ccccc2)nc1C#Cc1ccccc1
InChIInChI=1S/C19H13NOS/c1-14(21)18-17(13-12-15-8-4-2-5-9-15)20-19(22-18)16-10-6-3-7-11-16/h2-11H,1H3
InChIKeyTWBNVMWBWOCHBE-UHFFFAOYSA-N
XLogP4.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone (CID 100923299) is 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(-c2ccccc2)nc1C#Cc1ccccc1.
What is the InChIKey of 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is TWBNVMWBWOCHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NOS/c1-14(21)18-17(13-12-15-8-4-2-5-9-15)20-19(22-18)16-10-6-3-7-11-16/h2-11H,1H3.
What are the key properties of 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone?
1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 303.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 100923299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).