[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate

C18H18Cl2N2O3S — CID 8799498

IUPAC[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate
SMILESCOc1cccc(/C(N)=N\OC(=O)CCSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O3S/c1-24-14-4-2-3-13(10-14)18(21)22-25-17(23)7-8-26-11-12-5-6-15(19)16(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H2,21,22)
InChIKeyHAYQQMNHWQYLMD-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.49
Rot. Bonds8

About [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate

[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate (PubChem CID 8799498) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate
PubChem CID8799498
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate
SMILESCOc1cccc(/C(N)=N\OC(=O)CCSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O3S/c1-24-14-4-2-3-13(10-14)18(21)22-25-17(23)7-8-26-11-12-5-6-15(19)16(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H2,21,22)
InChIKeyHAYQQMNHWQYLMD-UHFFFAOYSA-N
XLogP4.49
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate 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

(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide
CID 92684620
bis(N'-ethyl-3-methoxybenzenecarboximidamide);dihydrochloride
CID 175111806
4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide
CID 8798553
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
CID 4210314
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 2861855
[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795644
[(Z)-[amino-(3-methoxyphenyl)methylidene]amino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 118060531
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522597
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 17373666
N-(3-acetamidophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309885

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate?
The IUPAC name of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate (CID 8799498) is [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate is COc1cccc(/C(N)=N\OC(=O)CCSCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate?
The InChIKey is HAYQQMNHWQYLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-24-14-4-2-3-13(10-14)18(21)22-25-17(23)7-8-26-11-12-5-6-15(19)16(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H2,21,22).
What are the key properties of [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate?
[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate has a molecular weight of 413.33 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(3-methoxyphenyl)methylidene]amino] 3-[(3,4-dichlorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 8799498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).