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

C27H21N3O4S2 — CID 56848145

IUPACN-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C27H21N3O4S2/c1-2-36(33,34)22-13-11-18(12-14-22)16-23(31)29-27-30-24(21-10-6-7-19(15-21)17-28)26(35-27)25(32)20-8-4-3-5-9-20/h3-15H,2,16H2,1H3,(H,29,30,31)
InChIKeyHRAAQONRZAJFER-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.89
Rot. Bonds8

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

N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 56848145) has the molecular formula C27H21N3O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID56848145
Molecular FormulaC27H21N3O4S2
Molecular Weight515.62 g/mol
Exact Mass515.10
IUPAC NameN-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C27H21N3O4S2/c1-2-36(33,34)22-13-11-18(12-14-22)16-23(31)29-27-30-24(21-10-6-7-19(15-21)17-28)26(35-27)25(32)20-8-4-3-5-9-20/h3-15H,2,16H2,1H3,(H,29,30,31)
InChIKeyHRAAQONRZAJFER-UHFFFAOYSA-N
XLogP4.89
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 981611
2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
CID 41145803
N-[4-(3-Chlorophenyl)-5-(2-chlorobenzoyl)thiazole-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
CID 56837193
2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
CID 132473003
N-[5-(2,4-difluorobenzoyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 162665401
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4093356
N-(5-(4-Methylbenzoyl)-4-phenylthiazol-2-yl)benzamide
CID 46228971
2-(4-ethylsulfonylphenyl)-N-[5-(2-methylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 56847994
N-[5-benzoyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 56848095
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 60142607
N-[5-benzoyl-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 73333484
N-[5-benzoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 73333485

Frequently Asked Questions

What is the IUPAC name of N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 56848145) is N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is HRAAQONRZAJFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S2/c1-2-36(33,34)22-13-11-18(12-14-22)16-23(31)29-27-30-24(21-10-6-7-19(15-21)17-28)26(35-27)25(32)20-8-4-3-5-9-20/h3-15H,2,16H2,1H3,(H,29,30,31).
What are the key properties of N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 515.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzoyl-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 56848145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).