3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane

C19H26Cl2N2S — CID 142542266

IUPAC3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane
SMILESC=C(Sc1cccc(Cl)c1Cl)/C(C)=N/C(=C\C)C1CCCN1.CC
InChIInChI=1S/C17H20Cl2N2S.C2H6/c1-4-14(15-8-6-10-20-15)21-11(2)12(3)22-16-9-5-7-13(18)17(16)19;1-2/h4-5,7,9,15,20H,3,6,8,10H2,1-2H3;1-2H3/b14-4-,21-11+;
InChIKeyZIAHQSRKXYSHJL-GSPJDZNDSA-N
MW385.40 g/mol
LogP6.74
Rot. Bonds5

About 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane

3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane (PubChem CID 142542266) has the molecular formula C19H26Cl2N2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane
PubChem CID142542266
Molecular FormulaC19H26Cl2N2S
Molecular Weight385.40 g/mol
Exact Mass384.12
IUPAC Name3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane
SMILESC=C(Sc1cccc(Cl)c1Cl)/C(C)=N/C(=C\C)C1CCCN1.CC
InChIInChI=1S/C17H20Cl2N2S.C2H6/c1-4-14(15-8-6-10-20-15)21-11(2)12(3)22-16-9-5-7-13(18)17(16)19;1-2/h4-5,7,9,15,20H,3,6,8,10H2,1-2H3;1-2H3/b14-4-,21-11+;
InChIKeyZIAHQSRKXYSHJL-GSPJDZNDSA-N
XLogP6.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine
CID 142542257
N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]methanimine
CID 142562226
2-(2,3-dichlorophenyl)-1-pyrrolidin-2-ylethanone
CID 107311274
(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine
CID 142542249
ethane;(2S)-2-prop-1-en-2-ylpyrrolidine
CID 142069631
(2R)-N-[1-(2-chlorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794027
N'-[(E)-2-amino-2-(2,3-dichlorophenyl)sulfanylethenyl]ethanimidamide
CID 155703004
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106605408
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119287866
(2S)-N-[3-chloro-2-(dimethylamino)phenyl]pyrrolidine-2-carboxamide
CID 61154948
N-(2,3-dichlorophenyl)azepane-2-carboxamide
CID 64563193
(2R)-N-(2-chloro-6-methylphenyl)pyrrolidine-2-carboxamide
CID 104901241

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane?
The IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane (CID 142542266) is 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane.
What is the SMILES notation for 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane?
The canonical SMILES for 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane is C=C(Sc1cccc(Cl)c1Cl)/C(C)=N/C(=C\C)C1CCCN1.CC.
What is the InChIKey of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane?
The InChIKey is ZIAHQSRKXYSHJL-GSPJDZNDSA-N. The full InChI is InChI=1S/C17H20Cl2N2S.C2H6/c1-4-14(15-8-6-10-20-15)21-11(2)12(3)22-16-9-5-7-13(18)17(16)19;1-2/h4-5,7,9,15,20H,3,6,8,10H2,1-2H3;1-2H3/b14-4-,21-11+;.
What are the key properties of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane?
3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane has a molecular weight of 385.40 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane is sourced from PubChem (CID 142542266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).