N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C25H19Cl3N2O4S2 — CID 88924704

IUPACN-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(Oc3c(Cl)cccc3Cl)s2)cc1
InChIInChI=1S/C25H19Cl3N2O4S2/c1-2-36(32,33)18-11-9-15(10-12-18)13-21(31)29-25-30-22(16-5-3-6-17(26)14-16)24(35-25)34-23-19(27)7-4-8-20(23)28/h3-12,14H,2,13H2,1H3,(H,29,30,31)
InChIKeyKYKXMTGZWIXCCK-UHFFFAOYSA-N
MW581.93 g/mol
LogP7.54
Rot. Bonds8

About N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 88924704) has the molecular formula C25H19Cl3N2O4S2 and a molecular weight of 581.93 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID88924704
Molecular FormulaC25H19Cl3N2O4S2
Molecular Weight581.93 g/mol
Exact Mass579.99
IUPAC NameN-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(Oc3c(Cl)cccc3Cl)s2)cc1
InChIInChI=1S/C25H19Cl3N2O4S2/c1-2-36(32,33)18-11-9-15(10-12-18)13-21(31)29-25-30-22(16-5-3-6-17(26)14-16)24(35-25)34-23-19(27)7-4-8-20(23)28/h3-12,14H,2,13H2,1H3,(H,29,30,31)
InChIKeyKYKXMTGZWIXCCK-UHFFFAOYSA-N
XLogP7.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.93
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 88924704) is N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(Oc3c(Cl)cccc3Cl)s2)cc1.
What is the InChIKey of N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is KYKXMTGZWIXCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N2O4S2/c1-2-36(32,33)18-11-9-15(10-12-18)13-21(31)29-25-30-22(16-5-3-6-17(26)14-16)24(35-25)34-23-19(27)7-4-8-20(23)28/h3-12,14H,2,13H2,1H3,(H,29,30,31).
What are the key properties of N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 581.93 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 88924704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).