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

C18H15N5O2S2 — CID 5309526

IUPAC2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C18H15N5O2S2/c19-15(24)11-26-17-21-20-16(23(17)12-6-2-1-3-7-12)10-22-13-8-4-5-9-14(13)27-18(22)25/h1-9H,10-11H2,(H2,19,24)
InChIKeyVKQGXKXZWBSKFG-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.27
Rot. Bonds6

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

2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309526) has the molecular formula C18H15N5O2S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309526
Molecular FormulaC18H15N5O2S2
Molecular Weight397.49 g/mol
Exact Mass397.07
IUPAC Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C18H15N5O2S2/c19-15(24)11-26-17-21-20-16(23(17)12-6-2-1-3-7-12)10-22-13-8-4-5-9-14(13)27-18(22)25/h1-9H,10-11H2,(H2,19,24)
InChIKeyVKQGXKXZWBSKFG-UHFFFAOYSA-N
XLogP2.27
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.27
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-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
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
ethyl 2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 5307201
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
3-((5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307735
ethyl 2-(2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 5307844
ethyl 4-(2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)piperazine-1-carboxylate
CID 5308034
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
CID 5308342
2-((5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4-phenethyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308352
3-((5-((2-fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5308365

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309526) is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VKQGXKXZWBSKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S2/c19-15(24)11-26-17-21-20-16(23(17)12-6-2-1-3-7-12)10-22-13-8-4-5-9-14(13)27-18(22)25/h1-9H,10-11H2,(H2,19,24).
What are the key properties of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 397.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).