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

C21H17Cl2N5OS2 — CID 19644201

IUPACN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C21H17Cl2N5OS2/c1-12-3-6-15(7-4-12)28-13(2)26-27-21(28)31-11-19(29)25-20-24-18(10-30-20)16-8-5-14(22)9-17(16)23/h3-10H,11H2,1-2H3,(H,24,25,29)
InChIKeyXMJPRYOUYGZNBP-UHFFFAOYSA-N
MW490.44 g/mol
LogP6.05
Rot. Bonds6

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19644201) has the molecular formula C21H17Cl2N5OS2 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19644201
Molecular FormulaC21H17Cl2N5OS2
Molecular Weight490.44 g/mol
Exact Mass489.03
IUPAC NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C21H17Cl2N5OS2/c1-12-3-6-15(7-4-12)28-13(2)26-27-21(28)31-11-19(29)25-20-24-18(10-30-20)16-8-5-14(22)9-17(16)23/h3-10H,11H2,1-2H3,(H,24,25,29)
InChIKeyXMJPRYOUYGZNBP-UHFFFAOYSA-N
XLogP6.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17307845
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716035
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715914
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716322
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 17269337
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2,4,5-trichlorophenyl)sulfanylacetamide
CID 3822119
N-(4-chloro-2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538173
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303171
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723283
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717988
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715655
2-(3-chlorophenyl)sulfanyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 5152633

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19644201) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1.
What is the InChIKey of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XMJPRYOUYGZNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS2/c1-12-3-6-15(7-4-12)28-13(2)26-27-21(28)31-11-19(29)25-20-24-18(10-30-20)16-8-5-14(22)9-17(16)23/h3-10H,11H2,1-2H3,(H,24,25,29).
What are the key properties of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.44 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19644201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).