3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

C18H16N4O2S2 — CID 5308738

IUPAC3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCOc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SC)cc1
InChIInChI=1S/C18H16N4O2S2/c1-24-13-9-7-12(8-10-13)22-16(19-20-17(22)25-2)11-21-14-5-3-4-6-15(14)26-18(21)23/h3-10H,11H2,1-2H3
InChIKeyQDLUUXQRNYALTG-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.42
Rot. Bonds5

About 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 5308738) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID5308738
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCOc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SC)cc1
InChIInChI=1S/C18H16N4O2S2/c1-24-13-9-7-12(8-10-13)22-16(19-20-17(22)25-2)11-21-14-5-3-4-6-15(14)26-18(21)23/h3-10H,11H2,1-2H3
InChIKeyQDLUUXQRNYALTG-UHFFFAOYSA-N
XLogP3.42
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one with MolForge

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Related Compounds

N-(2-methoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307258
2-{[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide
CID 977454
2-(5-{[(4-methoxyphenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-phen ylacetamide
CID 1164715
1-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-2,6-dimethylpiperidine
CID 2942563
N-(4-ethoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307750
2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1222380
2-((4-(4-methoxyphenyl)-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308490
N-(2,5-dimethoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5309507
N-(3,4-dimethoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5309669
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 70688471
N-(4-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 667193
2-[4-(4-Methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 1080942

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 5308738) is 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SC)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is QDLUUXQRNYALTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-24-13-9-7-12(8-10-13)22-16(19-20-17(22)25-2)11-21-14-5-3-4-6-15(14)26-18(21)23/h3-10H,11H2,1-2H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 384.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5308738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).