4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid

C21H19N3O3S — CID 5433692

IUPAC4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc2nc(C)cc(SCC(=O)N/N=C\c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C21H19N3O3S/c1-13-3-8-18-17(9-13)19(10-14(2)23-18)28-12-20(25)24-22-11-15-4-6-16(7-5-15)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27)/b22-11-
InChIKeyAXVVSKYABJDFMS-JJFYIABZSA-N
MW393.47 g/mol
LogP3.79
Rot. Bonds6

About 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 5433692) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID5433692
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc2nc(C)cc(SCC(=O)N/N=C\c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C21H19N3O3S/c1-13-3-8-18-17(9-13)19(10-14(2)23-18)28-12-20(25)24-22-11-15-4-6-16(7-5-15)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27)/b22-11-
InChIKeyAXVVSKYABJDFMS-JJFYIABZSA-N
XLogP3.79
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.79
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

N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141494
4-[[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 1130711
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 7452917
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3141496
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
2-(2-methylquinolin-4-yl)sulfanyl-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5410271
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 135468605

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid (CID 5433692) is 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc2nc(C)cc(SCC(=O)N/N=C\c3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is AXVVSKYABJDFMS-JJFYIABZSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-3-8-18-17(9-13)19(10-14(2)23-18)28-12-20(25)24-22-11-15-4-6-16(7-5-15)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27)/b22-11-.
What are the key properties of 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 393.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 5433692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).