2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C16H12N6O2S3 — CID 45135768

IUPAC2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1nccs1
InChIInChI=1S/C16H12N6O2S3/c23-12(18-14-17-6-7-25-14)9-26-16-21-22-13(24)11(19-20-15(22)27-16)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,18,23)
InChIKeyCMNAEXKQIGMVCA-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.32
Rot. Bonds6

About 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 45135768) has the molecular formula C16H12N6O2S3 and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID45135768
Molecular FormulaC16H12N6O2S3
Molecular Weight416.51 g/mol
Exact Mass416.02
IUPAC Name2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1nccs1
InChIInChI=1S/C16H12N6O2S3/c23-12(18-14-17-6-7-25-14)9-26-16-21-22-13(24)11(19-20-15(22)27-16)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,18,23)
InChIKeyCMNAEXKQIGMVCA-UHFFFAOYSA-N
XLogP2.32
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
2-(1-benzylimidazol-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 847800
2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 30603452
2-naphthalen-1-yl-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 4113038
N-(1,3-thiazol-2-yl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7217655
2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 20876004
2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 46370345
2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6624314
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2077609
3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 102317693

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 45135768) is 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1nccs1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is CMNAEXKQIGMVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2S3/c23-12(18-14-17-6-7-25-14)9-26-16-21-22-13(24)11(19-20-15(22)27-16)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,18,23).
What are the key properties of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 416.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 45135768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).