(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide

C19H19Cl2NO3S — CID 10835474

IUPAC(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)N(CCO)CCO
InChIInChI=1S/C19H19Cl2NO3S/c20-15-5-6-18(17(21)13-15)26-16-3-1-2-14(12-16)4-7-19(25)22(8-10-23)9-11-24/h1-7,12-13,23-24H,8-11H2/b7-4+
InChIKeyIAMRJPFIUFSJPM-QPJJXVBHSA-N
MW412.34 g/mol
LogP3.97
Rot. Bonds8

About (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide

(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide (PubChem CID 10835474) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
PubChem CID10835474
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)N(CCO)CCO
InChIInChI=1S/C19H19Cl2NO3S/c20-15-5-6-18(17(21)13-15)26-16-3-1-2-14(12-16)4-7-19(25)22(8-10-23)9-11-24/h1-7,12-13,23-24H,8-11H2/b7-4+
InChIKeyIAMRJPFIUFSJPM-QPJJXVBHSA-N
XLogP3.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide (CID 10835474) is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide is O=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)N(CCO)CCO.
What is the InChIKey of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The InChIKey is IAMRJPFIUFSJPM-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c20-15-5-6-18(17(21)13-15)26-16-3-1-2-14(12-16)4-7-19(25)22(8-10-23)9-11-24/h1-7,12-13,23-24H,8-11H2/b7-4+.
What are the key properties of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide has a molecular weight of 412.34 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 10835474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).