(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide

C21H22Cl2N2O3S — CID 18405783

IUPAC(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
SMILESC=CCOc1ccc(CCNC(=O)/C(=N/SC)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C21H22Cl2N2O3S/c1-4-11-28-18-8-5-14(12-19(18)27-2)9-10-24-21(26)20(25-29-3)15-6-7-16(22)17(23)13-15/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,26)/b25-20+
InChIKeyIYMFPFFTPRTGIX-LKUDQCMESA-N
MW453.39 g/mol
LogP4.99
Rot. Bonds10

About (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide

(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide (PubChem CID 18405783) has the molecular formula C21H22Cl2N2O3S and a molecular weight of 453.39 g/mol. Its IUPAC name is (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide.

Molecular Properties

Compound Name(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
PubChem CID18405783
Molecular FormulaC21H22Cl2N2O3S
Molecular Weight453.39 g/mol
Exact Mass452.07
IUPAC Name(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
SMILESC=CCOc1ccc(CCNC(=O)/C(=N/SC)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C21H22Cl2N2O3S/c1-4-11-28-18-8-5-14(12-19(18)27-2)9-10-24-21(26)20(25-29-3)15-6-7-16(22)17(23)13-15/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,26)/b25-20+
InChIKeyIYMFPFFTPRTGIX-LKUDQCMESA-N
XLogP4.99
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide 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

(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
CID 18405779
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide
CID 18405788
(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide
CID 58819042
2-(4-chlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-methoxyiminoacetamide
CID 73193276
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-iodoiminoacetamide
CID 154039597
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 27284886
3-methoxy-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 33159433
2-(4-bromophenyl)-2-(4-chlorophenyl)imino-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10864039
(2Z)-2-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-iodoiminoacetamide
CID 134292015
2-(3,4-dimethoxyphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412065

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
The IUPAC name of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide (CID 18405783) is (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide.
What is the SMILES notation for (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
The canonical SMILES for (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide is C=CCOc1ccc(CCNC(=O)/C(=N/SC)c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
The InChIKey is IYMFPFFTPRTGIX-LKUDQCMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O3S/c1-4-11-28-18-8-5-14(12-19(18)27-2)9-10-24-21(26)20(25-29-3)15-6-7-16(22)17(23)13-15/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,26)/b25-20+.
What are the key properties of (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide?
(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide has a molecular weight of 453.39 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide is sourced from PubChem (CID 18405783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).