2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17N5O2S2 — CID 5309358

IUPAC2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O
InChIInChI=1S/C19H17N5O2S2/c1-12-6-2-3-7-13(12)24-17(21-22-18(24)27-11-16(20)25)10-23-14-8-4-5-9-15(14)28-19(23)26/h2-9H,10-11H2,1H3,(H2,20,25)
InChIKeyQUXAKTQJAVXTRJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.58
Rot. Bonds6

About 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309358) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309358
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O
InChIInChI=1S/C19H17N5O2S2/c1-12-6-2-3-7-13(12)24-17(21-22-18(24)27-11-16(20)25)10-23-14-8-4-5-9-15(14)28-19(23)26/h2-9H,10-11H2,1H3,(H2,20,25)
InChIKeyQUXAKTQJAVXTRJ-UHFFFAOYSA-N
XLogP2.58
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-indol-1-yl)ethanone
CID 6457634
1-(2,3-Dihydro-indol-1-yl)-2-(5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 941675
1-(2,3-Dihydro-indol-1-yl)-2-{4-methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655791
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085673
1-({[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline
CID 2203116
4-[2-[[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2543646
2-(5-Benzyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 3181020
3-((5-((2-morpholino-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 3240703
6-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4414654
3-((5-((2-(indolin-1-yl)-2-oxoethyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307245
2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide
CID 5307439

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309358) is 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QUXAKTQJAVXTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-12-6-2-3-7-13(12)24-17(21-22-18(24)27-11-16(20)25)10-23-14-8-4-5-9-15(14)28-19(23)26/h2-9H,10-11H2,1H3,(H2,20,25).
What are the key properties of 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).