2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C21H20Cl2N2OS2 — CID 18871467

IUPAC2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(C)c(Cc3cc(Cl)ccc3Cl)s2)cc1C
InChIInChI=1S/C21H20Cl2N2OS2/c1-12-4-6-17(8-13(12)2)25-20(26)11-27-21-24-14(3)19(28-21)10-15-9-16(22)5-7-18(15)23/h4-9H,10-11H2,1-3H3,(H,25,26)
InChIKeyZPVCUTZFGQJDMG-UHFFFAOYSA-N
MW451.44 g/mol
LogP6.70
Rot. Bonds6

About 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 18871467) has the molecular formula C21H20Cl2N2OS2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID18871467
Molecular FormulaC21H20Cl2N2OS2
Molecular Weight451.44 g/mol
Exact Mass450.04
IUPAC Name2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(C)c(Cc3cc(Cl)ccc3Cl)s2)cc1C
InChIInChI=1S/C21H20Cl2N2OS2/c1-12-4-6-17(8-13(12)2)25-20(26)11-27-21-24-14(3)19(28-21)10-15-9-16(22)5-7-18(15)23/h4-9H,10-11H2,1-3H3,(H,25,26)
InChIKeyZPVCUTZFGQJDMG-UHFFFAOYSA-N
XLogP6.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871484
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871499
2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18871576
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871551
2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18871632
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23911509
2-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 8743954
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
N-(3,4-dimethylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899482
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,4-dimethylphenyl)acetamide
CID 16898623
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 18871467) is 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(C)c(Cc3cc(Cl)ccc3Cl)s2)cc1C.
What is the InChIKey of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is ZPVCUTZFGQJDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS2/c1-12-4-6-17(8-13(12)2)25-20(26)11-27-21-24-14(3)19(28-21)10-15-9-16(22)5-7-18(15)23/h4-9H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 451.44 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 18871467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).