3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid

C17H18N2O3S — CID 49309483

IUPAC3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C(C)=N/Nc2cccc(C(=O)O)c2)ccc1SC
InChIInChI=1S/C17H18N2O3S/c1-11(12-7-8-16(23-3)15(10-12)22-2)18-19-14-6-4-5-13(9-14)17(20)21/h4-10,19H,1-3H3,(H,20,21)/b18-11+
InChIKeyFIMYJSBHHFXTMJ-WOJGMQOQSA-N
MW330.41 g/mol
LogP3.95
Rot. Bonds6

About 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid (PubChem CID 49309483) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid
PubChem CID49309483
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C(C)=N/Nc2cccc(C(=O)O)c2)ccc1SC
InChIInChI=1S/C17H18N2O3S/c1-11(12-7-8-16(23-3)15(10-12)22-2)18-19-14-6-4-5-13(9-14)17(20)21/h4-10,19H,1-3H3,(H,20,21)/b18-11+
InChIKeyFIMYJSBHHFXTMJ-WOJGMQOQSA-N
XLogP3.95
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
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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Related Compounds

4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate
CID 135775244
3-[(2E)-2-[1-(furan-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 16555832
3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 135775253
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
3-[(2E)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 16555836
3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
CID 122028876
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
4-[2-[1-(2,4,6-trimethoxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 4005334
3-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841501
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
N-[3-[N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide
CID 1009138

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid (CID 49309483) is 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid is COc1cc(/C(C)=N/Nc2cccc(C(=O)O)c2)ccc1SC.
What is the InChIKey of 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid?
The InChIKey is FIMYJSBHHFXTMJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11(12-7-8-16(23-3)15(10-12)22-2)18-19-14-6-4-5-13(9-14)17(20)21/h4-10,19H,1-3H3,(H,20,21)/b18-11+.
What are the key properties of 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 49309483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).