5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid

C20H23Cl2N3O2S — CID 146197939

IUPAC5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid
SMILESCCN(C)/C=N/c1cc(Cl)c(Nc2ccc(SC(C)C)c(C(=O)O)c2)cc1Cl
InChIInChI=1S/C20H23Cl2N3O2S/c1-5-25(4)11-23-17-9-16(22)18(10-15(17)21)24-13-6-7-19(28-12(2)3)14(8-13)20(26)27/h6-12,24H,5H2,1-4H3,(H,26,27)/b23-11+
InChIKeyGFQNKMBQRVLFAH-FOKLQQMPSA-N
MW440.40 g/mol
LogP6.55
Rot. Bonds8

About 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid

5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid (PubChem CID 146197939) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid
PubChem CID146197939
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC Name5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid
SMILESCCN(C)/C=N/c1cc(Cl)c(Nc2ccc(SC(C)C)c(C(=O)O)c2)cc1Cl
InChIInChI=1S/C20H23Cl2N3O2S/c1-5-25(4)11-23-17-9-16(22)18(10-15(17)21)24-13-6-7-19(28-12(2)3)14(8-13)20(26)27/h6-12,24H,5H2,1-4H3,(H,26,27)/b23-11+
InChIKeyGFQNKMBQRVLFAH-FOKLQQMPSA-N
XLogP6.55
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197712
N'-[4-(4-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197850
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one
CID 82264832
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
2-chloro-5-[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]benzoic acid
CID 6013982
N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362961
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079558
N'-[4-[2-(3,4-dichlorophenoxy)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362934

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid (CID 146197939) is 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid is CCN(C)/C=N/c1cc(Cl)c(Nc2ccc(SC(C)C)c(C(=O)O)c2)cc1Cl.
What is the InChIKey of 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid?
The InChIKey is GFQNKMBQRVLFAH-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c1-5-25(4)11-23-17-9-16(22)18(10-15(17)21)24-13-6-7-19(28-12(2)3)14(8-13)20(26)27/h6-12,24H,5H2,1-4H3,(H,26,27)/b23-11+.
What are the key properties of 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid?
5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid has a molecular weight of 440.40 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 146197939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).