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

C26H21ClN2O4S2 — CID 73333485

IUPACN-[5-benzoyl-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)c3ccccc3)s2)cc1
InChIInChI=1S/C26H21ClN2O4S2/c1-2-35(32,33)21-13-11-17(12-14-21)15-22(30)28-26-29-23(19-9-6-10-20(27)16-19)25(34-26)24(31)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,28,29,30)
InChIKeySIXZPIREJPLCQE-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.67
Rot. Bonds8

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

N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 73333485) has the molecular formula C26H21ClN2O4S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID73333485
Molecular FormulaC26H21ClN2O4S2
Molecular Weight525.05 g/mol
Exact Mass524.06
IUPAC NameN-[5-benzoyl-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)c3ccccc3)s2)cc1
InChIInChI=1S/C26H21ClN2O4S2/c1-2-35(32,33)21-13-11-17(12-14-21)15-22(30)28-26-29-23(19-9-6-10-20(27)16-19)25(34-26)24(31)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,28,29,30)
InChIKeySIXZPIREJPLCQE-UHFFFAOYSA-N
XLogP5.67
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 73333485) is N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-benzoyl-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)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is SIXZPIREJPLCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S2/c1-2-35(32,33)21-13-11-17(12-14-21)15-22(30)28-26-29-23(19-9-6-10-20(27)16-19)25(34-26)24(31)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,28,29,30).
What are the key properties of N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 525.05 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 73333485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).