2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid

C20H17Cl2NO4S — CID 10574998

IUPAC2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2NO4S/c21-14-3-5-18(16(22)12-14)28-17-4-1-13(11-15(17)20(25)26)2-6-19(24)23-7-9-27-10-8-23/h1-6,11-12H,7-10H2,(H,25,26)/b6-2+
InChIKeyOWSMSBRRRUBQDJ-QHHAFSJGSA-N
MW438.33 g/mol
LogP4.71
Rot. Bonds5

About 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid

2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid (PubChem CID 10574998) has the molecular formula C20H17Cl2NO4S and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid
PubChem CID10574998
Molecular FormulaC20H17Cl2NO4S
Molecular Weight438.33 g/mol
Exact Mass437.03
IUPAC Name2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2NO4S/c21-14-3-5-18(16(22)12-14)28-17-4-1-13(11-15(17)20(25)26)2-6-19(24)23-7-9-27-10-8-23/h1-6,11-12H,7-10H2,(H,25,26)/b6-2+
InChIKeyOWSMSBRRRUBQDJ-QHHAFSJGSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid (CID 10574998) is 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is OWSMSBRRRUBQDJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H17Cl2NO4S/c21-14-3-5-18(16(22)12-14)28-17-4-1-13(11-15(17)20(25)26)2-6-19(24)23-7-9-27-10-8-23/h1-6,11-12H,7-10H2,(H,25,26)/b6-2+.
What are the key properties of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid?
2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 438.33 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 10574998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).