2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide

C13H13N7OS2 — CID 17385955

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n[nH]1
InChIInChI=1S/C13H13N7OS2/c14-11-17-12(19-18-11)22-6-10(21)16-7-1-2-9-8(5-7)20-4-3-15-13(20)23-9/h1-2,5H,3-4,6H2,(H,16,21)(H3,14,17,18,19)
InChIKeyUWVJBGPFOXEIEP-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.40
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide (PubChem CID 17385955) has the molecular formula C13H13N7OS2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
PubChem CID17385955
Molecular FormulaC13H13N7OS2
Molecular Weight347.43 g/mol
Exact Mass347.06
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n[nH]1
InChIInChI=1S/C13H13N7OS2/c14-11-17-12(19-18-11)22-6-10(21)16-7-1-2-9-8(5-7)20-4-3-15-13(20)23-9/h1-2,5H,3-4,6H2,(H,16,21)(H3,14,17,18,19)
InChIKeyUWVJBGPFOXEIEP-UHFFFAOYSA-N
XLogP1.40
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-aminophenyl)sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 4158103
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5074698
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4871470
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3630417
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide
CID 9019463
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 8010825
2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid
CID 4903620
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 38569230
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide (CID 17385955) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide is Nc1nc(SCC(=O)Nc2ccc3c(c2)N2CCN=C2S3)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The InChIKey is UWVJBGPFOXEIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7OS2/c14-11-17-12(19-18-11)22-6-10(21)16-7-1-2-9-8(5-7)20-4-3-15-13(20)23-9/h1-2,5H,3-4,6H2,(H,16,21)(H3,14,17,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide has a molecular weight of 347.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide is sourced from PubChem (CID 17385955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).