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

C21H18N3O3S- — CID 7452917

IUPAC4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
SMILESCc1ccc2nc(SCC(=O)N/N=C\c3ccc(C(=O)[O-])cc3)cc(C)c2c1
InChIInChI=1S/C21H19N3O3S/c1-13-3-8-18-17(9-13)14(2)10-20(23-18)28-12-19(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)/p-1/b22-11-
InChIKeyFYEYKPKQOUQOKO-JJFYIABZSA-M
MW392.46 g/mol
LogP2.46
Rot. Bonds6

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

4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate (PubChem CID 7452917) has the molecular formula C21H18N3O3S- and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
PubChem CID7452917
Molecular FormulaC21H18N3O3S-
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
SMILESCc1ccc2nc(SCC(=O)N/N=C\c3ccc(C(=O)[O-])cc3)cc(C)c2c1
InChIInChI=1S/C21H19N3O3S/c1-13-3-8-18-17(9-13)14(2)10-20(23-18)28-12-19(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)/p-1/b22-11-
InChIKeyFYEYKPKQOUQOKO-JJFYIABZSA-M
XLogP2.46
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 1130711
4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 5433692
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylquinolin-2-yl)sulfanylacetamide
CID 5445937
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4,6-dimethylquinolin-2-yl)sulfanylacetamide
CID 3141458
N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141494
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
2-(4-methylquinolin-2-yl)sulfanyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 25251087
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 5445926
2-(4-methyl-6-methylsulfanylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5081435
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 4046058
4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 46924546

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate (CID 7452917) is 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate is Cc1ccc2nc(SCC(=O)N/N=C\c3ccc(C(=O)[O-])cc3)cc(C)c2c1.
What is the InChIKey of 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is FYEYKPKQOUQOKO-JJFYIABZSA-M. The full InChI is InChI=1S/C21H19N3O3S/c1-13-3-8-18-17(9-13)14(2)10-20(23-18)28-12-19(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)/p-1/b22-11-.
What are the key properties of 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 7452917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).