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

C25H20Cl2N2O3S2 — CID 91826672

IUPACN-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
InChIKeyNUQYLKJMFVEWEU-UHFFFAOYSA-N
MW531.49 g/mol
LogP6.76
Rot. Bonds7

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

N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 91826672) has the molecular formula C25H20Cl2N2O3S2 and a molecular weight of 531.49 g/mol. Its IUPAC name is N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID91826672
Molecular FormulaC25H20Cl2N2O3S2
Molecular Weight531.49 g/mol
Exact Mass530.03
IUPAC NameN-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
InChIKeyNUQYLKJMFVEWEU-UHFFFAOYSA-N
XLogP6.76
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 91826672) is N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(-c3ccccc3)s2)cc1.
What is the InChIKey of N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is NUQYLKJMFVEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30).
What are the key properties of N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 531.49 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 91826672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).