4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid

C11H9N3O2S — CID 2791056

IUPAC4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNc2nccs2)cc1
InChIInChI=1S/C11H9N3O2S/c15-10(16)9-3-1-8(2-4-9)7-13-14-11-12-5-6-17-11/h1-7H,(H,12,14)(H,15,16)
InChIKeyFFFLNCMFTRMURV-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.29
Rot. Bonds4

About 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid

4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid (PubChem CID 2791056) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid
PubChem CID2791056
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNc2nccs2)cc1
InChIInChI=1S/C11H9N3O2S/c15-10(16)9-3-1-8(2-4-9)7-13-14-11-12-5-6-17-11/h1-7H,(H,12,14)(H,15,16)
InChIKeyFFFLNCMFTRMURV-UHFFFAOYSA-N
XLogP2.29
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.29
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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Related Compounds

4-(2-Amino-1,3-thiazol-5-yl)benzoic acid
CID 145955895
(E)-4-((2-(thiazol-2-yl)hydrazono)methyl)benzoic acid
CID 9582722
4-[(4-Methyl-thiazol-2-ylhydrazono)-methyl]-benzoic acid
CID 9582723
(E)-4-((2-(4-(2-ethoxy-2-oxoethyl)thiazol-2-yl)hydrazono)methyl)benzoic acid
CID 9582725
2-[(2-imino-3H-thiazol-5-yl)sulfanyl]benzoic acid
CID 391253
3-Fluoro-4-methyl-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 43510369
2-Fluoro-4-[2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168618047
2-Fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168618048
3-Fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168618049
2-Fluoro-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168619625
3-Fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168619626
4-[2-[[(4-Amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid
CID 168626774

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid (CID 2791056) is 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid is O=C(O)c1ccc(C=NNc2nccs2)cc1.
What is the InChIKey of 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid?
The InChIKey is FFFLNCMFTRMURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-10(16)9-3-1-8(2-4-9)7-13-14-11-12-5-6-17-11/h1-7H,(H,12,14)(H,15,16).
What are the key properties of 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid?
4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid has a molecular weight of 247.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 2791056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).