2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid

C17H16N2O3S — CID 19208852

IUPAC2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(SCC(=O)N/N=C/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H16N2O3S/c1-12-6-8-14(9-7-12)23-11-16(20)19-18-10-13-4-2-3-5-15(13)17(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyUFXXIBCWUAGYOU-VCHYOVAHSA-N
MW328.39 g/mol
LogP2.94
Rot. Bonds6

About 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 19208852) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID19208852
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(SCC(=O)N/N=C/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H16N2O3S/c1-12-6-8-14(9-7-12)23-11-16(20)19-18-10-13-4-2-3-5-15(13)17(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyUFXXIBCWUAGYOU-VCHYOVAHSA-N
XLogP2.94
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.94
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-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
CID 126147425
2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3934632
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
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
2-[[(4-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 110840968
2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 5038751
2-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 19204378
2-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 135716269
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid (CID 19208852) is 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(SCC(=O)N/N=C/c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is UFXXIBCWUAGYOU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-12-6-8-14(9-7-12)23-11-16(20)19-18-10-13-4-2-3-5-15(13)17(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 19208852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).