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

C26H21ClN2O4S2 — CID 56848095

IUPACN-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C26H21ClN2O4S2/c1-2-35(32,33)21-14-8-17(9-15-21)16-22(30)28-26-29-23(18-10-12-20(27)13-11-18)25(34-26)24(31)19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,28,29,30)
InChIKeyMDGFZPGMRMKLBF-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.67
Rot. Bonds8

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

N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 56848095) has the molecular formula C26H21ClN2O4S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID56848095
Molecular FormulaC26H21ClN2O4S2
Molecular Weight525.05 g/mol
Exact Mass524.06
IUPAC NameN-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C26H21ClN2O4S2/c1-2-35(32,33)21-14-8-17(9-15-21)16-22(30)28-26-29-23(18-10-12-20(27)13-11-18)25(34-26)24(31)19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,28,29,30)
InChIKeyMDGFZPGMRMKLBF-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-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 56848095) is N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is MDGFZPGMRMKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S2/c1-2-35(32,33)21-14-8-17(9-15-21)16-22(30)28-26-29-23(18-10-12-20(27)13-11-18)25(34-26)24(31)19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,28,29,30).
What are the key properties of N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-benzoyl-4-(4-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-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 56848095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).