2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid

C18H18N2O3S — CID 126147425

IUPAC2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(SCCC(=O)N/N=C\c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-15(9-7-13)24-11-10-17(21)20-19-12-14-4-2-3-5-16(14)18(22)23/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)/b19-12-
InChIKeyGZTZMOCOBWSNKQ-UNOMPAQXSA-N
MW342.42 g/mol
LogP3.33
Rot. Bonds7

About 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid

2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid (PubChem CID 126147425) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
PubChem CID126147425
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(SCCC(=O)N/N=C\c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-15(9-7-13)24-11-10-17(21)20-19-12-14-4-2-3-5-16(14)18(22)23/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)/b19-12-
InChIKeyGZTZMOCOBWSNKQ-UNOMPAQXSA-N
XLogP3.33
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208852
N-[(4-methylphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 762054
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
3-(4-methylphenyl)sulfanyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 126151317
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126135356
3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 2531077
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126125521
2-[[(4-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 110840968
2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
CID 6892960

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid (CID 126147425) is 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid is Cc1ccc(SCCC(=O)N/N=C\c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid?
The InChIKey is GZTZMOCOBWSNKQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13-6-8-15(9-7-13)24-11-10-17(21)20-19-12-14-4-2-3-5-16(14)18(22)23/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)/b19-12-.
What are the key properties of 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid?
2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126147425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).