[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate

C19H17Cl2NO3S2 — CID 143517957

IUPAC[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate
SMILESCCOc1cc(/C=C(/SC=S)C(N)=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO3S2/c1-2-24-17-8-12(9-18(19(22)23)27-11-26)4-6-16(17)25-10-13-3-5-14(20)15(21)7-13/h3-9,11H,2,10H2,1H3,(H2,22,23)/b18-9+
InChIKeyJMMPBASIIJRYIY-GIJQJNRQSA-N
MW442.39 g/mol
LogP5.49
Rot. Bonds9

About [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate

[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate (PubChem CID 143517957) has the molecular formula C19H17Cl2NO3S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate.

Molecular Properties

Compound Name[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate
PubChem CID143517957
Molecular FormulaC19H17Cl2NO3S2
Molecular Weight442.39 g/mol
Exact Mass441.00
IUPAC Name[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate
SMILESCCOc1cc(/C=C(/SC=S)C(N)=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO3S2/c1-2-24-17-8-12(9-18(19(22)23)27-11-26)4-6-16(17)25-10-13-3-5-14(20)15(21)7-13/h3-9,11H,2,10H2,1H3,(H2,22,23)/b18-9+
InChIKeyJMMPBASIIJRYIY-GIJQJNRQSA-N
XLogP5.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
1,2-dichloro-4-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]benzene
CID 29009783
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate
CID 91683453
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110506076
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 40874425
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126212779

Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate?
The IUPAC name of [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate (CID 143517957) is [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate.
What is the SMILES notation for [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate?
The canonical SMILES for [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate is CCOc1cc(/C=C(/SC=S)C(N)=O)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate?
The InChIKey is JMMPBASIIJRYIY-GIJQJNRQSA-N. The full InChI is InChI=1S/C19H17Cl2NO3S2/c1-2-24-17-8-12(9-18(19(22)23)27-11-26)4-6-16(17)25-10-13-3-5-14(20)15(21)7-13/h3-9,11H,2,10H2,1H3,(H2,22,23)/b18-9+.
What are the key properties of [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate?
[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate has a molecular weight of 442.39 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate is sourced from PubChem (CID 143517957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).