2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid

C17H13N3O2S — CID 39168487

IUPAC2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H13N3O2S/c21-16(22)14-9-5-4-8-13(14)10-18-20-17-19-15(11-23-17)12-6-2-1-3-7-12/h1-11H,(H,19,20)(H,21,22)/b18-10+
InChIKeyCKEYSLLKXOAAQI-VCHYOVAHSA-N
MW323.38 g/mol
LogP3.95
Rot. Bonds5

About 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid

2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (PubChem CID 39168487) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
PubChem CID39168487
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H13N3O2S/c21-16(22)14-9-5-4-8-13(14)10-18-20-17-19-15(11-23-17)12-6-2-1-3-7-12/h1-11H,(H,19,20)(H,21,22)/b18-10+
InChIKeyCKEYSLLKXOAAQI-VCHYOVAHSA-N
XLogP3.95
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (CID 39168487) is 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is CKEYSLLKXOAAQI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O2S/c21-16(22)14-9-5-4-8-13(14)10-18-20-17-19-15(11-23-17)12-6-2-1-3-7-12/h1-11H,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?
2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 323.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 39168487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).