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

C22H15Cl2N5OS3 — CID 19723283

IUPAC2-[[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
SMILESCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc2ccccc12
InChIInChI=1S/C22H15Cl2N5OS3/c1-29-20(15-9-31-18-5-3-2-4-13(15)18)27-28-22(29)33-11-19(30)26-21-25-17(10-32-21)14-7-6-12(23)8-16(14)24/h2-10H,11H2,1H3,(H,25,26,30)
InChIKeyCCVAQIKTCRSFNF-UHFFFAOYSA-N
MW532.50 g/mol
LogP6.86
Rot. Bonds6

About 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

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 (PubChem CID 19723283) has the molecular formula C22H15Cl2N5OS3 and a molecular weight of 532.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID19723283
Molecular FormulaC22H15Cl2N5OS3
Molecular Weight532.50 g/mol
Exact Mass530.98
IUPAC Name2-[[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
SMILESCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc2ccccc12
InChIInChI=1S/C22H15Cl2N5OS3/c1-29-20(15-9-31-18-5-3-2-4-13(15)18)27-28-22(29)33-11-19(30)26-21-25-17(10-32-21)14-7-6-12(23)8-16(14)24/h2-10H,11H2,1H3,(H,25,26,30)
InChIKeyCCVAQIKTCRSFNF-UHFFFAOYSA-N
XLogP6.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723431
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-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716322
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19723393
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-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715914
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021309
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-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729880
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729082
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-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2,4,5-trichlorophenyl)sulfanylacetamide
CID 3822119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc2ccccc12.
What is the InChIKey of 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?
The InChIKey is CCVAQIKTCRSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5OS3/c1-29-20(15-9-31-18-5-3-2-4-13(15)18)27-28-22(29)33-11-19(30)26-21-25-17(10-32-21)14-7-6-12(23)8-16(14)24/h2-10H,11H2,1H3,(H,25,26,30).
What are the key properties of 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?
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 has a molecular weight of 532.50 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19723283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).