2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid

C13H13N3O2S — CID 95765462

IUPAC2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1ccccc1C(=O)O)c1scnc1C
InChIInChI=1S/C13H13N3O2S/c1-8-12(19-7-14-8)9(2)15-16-11-6-4-3-5-10(11)13(17)18/h3-7,16H,1-2H3,(H,17,18)/b15-9+
InChIKeyPSPJCIJNTDVJTG-OQLLNIDSSA-N
MW275.33 g/mol
LogP2.99
Rot. Bonds4

About 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid

2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid (PubChem CID 95765462) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid
PubChem CID95765462
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N\Nc1ccccc1C(=O)O)c1scnc1C
InChIInChI=1S/C13H13N3O2S/c1-8-12(19-7-14-8)9(2)15-16-11-6-4-3-5-10(11)13(17)18/h3-7,16H,1-2H3,(H,17,18)/b15-9+
InChIKeyPSPJCIJNTDVJTG-OQLLNIDSSA-N
XLogP2.99
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'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-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid (CID 95765462) is 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid is C/C(=N\Nc1ccccc1C(=O)O)c1scnc1C.
What is the InChIKey of 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid?
The InChIKey is PSPJCIJNTDVJTG-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-12(19-7-14-8)9(2)15-16-11-6-4-3-5-10(11)13(17)18/h3-7,16H,1-2H3,(H,17,18)/b15-9+.
What are the key properties of 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 95765462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).