(2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid

C18H14Cl2N4O2S — CID 118706349

IUPAC(2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
SMILESNc1ccc(C/C(=N\Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1
InChIInChI=1S/C18H14Cl2N4O2S/c19-13-6-3-11(8-14(13)20)16-9-27-18(22-16)24-23-15(17(25)26)7-10-1-4-12(21)5-2-10/h1-6,8-9H,7,21H2,(H,22,24)(H,25,26)/b23-15+
InChIKeyAHKZQCUGPBKGDL-HZHRSRAPSA-N
MW421.31 g/mol
LogP4.79
Rot. Bonds6

About (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid

(2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid (PubChem CID 118706349) has the molecular formula C18H14Cl2N4O2S and a molecular weight of 421.31 g/mol. Its IUPAC name is (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
PubChem CID118706349
Molecular FormulaC18H14Cl2N4O2S
Molecular Weight421.31 g/mol
Exact Mass420.02
IUPAC Name(2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
SMILESNc1ccc(C/C(=N\Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1
InChIInChI=1S/C18H14Cl2N4O2S/c19-13-6-3-11(8-14(13)20)16-9-27-18(22-16)24-23-15(17(25)26)7-10-1-4-12(21)5-2-10/h1-6,8-9H,7,21H2,(H,22,24)(H,25,26)/b23-15+
InChIKeyAHKZQCUGPBKGDL-HZHRSRAPSA-N
XLogP4.79
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-(4-chlorophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706350
(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-phenylpropanoic acid
CID 11668606
(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 86689945
(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706434
2-(4-chlorophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4244031
4-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 25101049
2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid
CID 140611605
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3,4-dichlorobenzamide
CID 28861353
[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazine
CID 7174071
4-(4-chlorophenyl)-N-(1,3-diphenylpropan-2-ylideneamino)-1,3-thiazol-2-amine
CID 25014803
5-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2H-triazole-4-carboxylic acid
CID 155250270

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
The IUPAC name of (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid (CID 118706349) is (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid.
What is the SMILES notation for (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
The canonical SMILES for (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid is Nc1ccc(C/C(=N\Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1.
What is the InChIKey of (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
The InChIKey is AHKZQCUGPBKGDL-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S/c19-13-6-3-11(8-14(13)20)16-9-27-18(22-16)24-23-15(17(25)26)7-10-1-4-12(21)5-2-10/h1-6,8-9H,7,21H2,(H,22,24)(H,25,26)/b23-15+.
What are the key properties of (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
(2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid has a molecular weight of 421.31 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid is sourced from PubChem (CID 118706349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).