5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid

C24H16N2O2S — CID 132915861

IUPAC5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C24H16N2O2S/c27-24(28)23-25-17-22(29-23)16-13-18-11-14-21(15-12-18)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17H,(H,27,28)
InChIKeyMLXNSWTXEMIKPL-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.71
Rot. Bonds4

About 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid

5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 132915861) has the molecular formula C24H16N2O2S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid
PubChem CID132915861
Molecular FormulaC24H16N2O2S
Molecular Weight396.47 g/mol
Exact Mass396.09
IUPAC Name5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C24H16N2O2S/c27-24(28)23-25-17-22(29-23)16-13-18-11-14-21(15-12-18)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17H,(H,27,28)
InChIKeyMLXNSWTXEMIKPL-UHFFFAOYSA-N
XLogP5.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid (CID 132915861) is 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1ncc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)s1.
What is the InChIKey of 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is MLXNSWTXEMIKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2S/c27-24(28)23-25-17-22(29-23)16-13-18-11-14-21(15-12-18)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17H,(H,27,28).
What are the key properties of 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid?
5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(N-phenylanilino)phenyl]ethynyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 132915861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).