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

C26H20Cl2N2O4S2 — CID 73333487

IUPACN-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)21-11-9-16(10-12-21)13-22(31)29-26-30-23(17-5-3-7-19(27)14-17)25(35-26)24(32)18-6-4-8-20(28)15-18/h3-12,14-15H,2,13H2,1H3,(H,29,30,31)
InChIKeyMFJQTDWFJSRKDL-UHFFFAOYSA-N
MW559.50 g/mol
LogP6.32
Rot. Bonds8

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

N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 73333487) has the molecular formula C26H20Cl2N2O4S2 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID73333487
Molecular FormulaC26H20Cl2N2O4S2
Molecular Weight559.50 g/mol
Exact Mass558.02
IUPAC NameN-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)21-11-9-16(10-12-21)13-22(31)29-26-30-23(17-5-3-7-19(27)14-17)25(35-26)24(32)18-6-4-8-20(28)15-18/h3-12,14-15H,2,13H2,1H3,(H,29,30,31)
InChIKeyMFJQTDWFJSRKDL-UHFFFAOYSA-N
XLogP6.32
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 73333487) is N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)s2)cc1.
What is the InChIKey of N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is MFJQTDWFJSRKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)21-11-9-16(10-12-21)13-22(31)29-26-30-23(17-5-3-7-19(27)14-17)25(35-26)24(32)18-6-4-8-20(28)15-18/h3-12,14-15H,2,13H2,1H3,(H,29,30,31).
What are the key properties of N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 559.50 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 73333487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).