N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H13N5O2S2 — CID 171353365

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2O)n1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13N5O2S2/c23-12-7-3-1-5-10(12)15-20-17(22-21-15)25-9-14(24)19-16-18-11-6-2-4-8-13(11)26-16/h1-8,23H,9H2,(H,18,19,24)(H,20,21,22)
InChIKeyNFGTVJLIMGYFAH-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.52
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 171353365) has the molecular formula C17H13N5O2S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID171353365
Molecular FormulaC17H13N5O2S2
Molecular Weight383.46 g/mol
Exact Mass383.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2O)n1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13N5O2S2/c23-12-7-3-1-5-10(12)15-20-17(22-21-15)25-9-14(24)19-16-18-11-6-2-4-8-13(11)26-16/h1-8,23H,9H2,(H,18,19,24)(H,20,21,22)
InChIKeyNFGTVJLIMGYFAH-UHFFFAOYSA-N
XLogP3.52
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 171353365) is N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccccc2O)n1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NFGTVJLIMGYFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S2/c23-12-7-3-1-5-10(12)15-20-17(22-21-15)25-9-14(24)19-16-18-11-6-2-4-8-13(11)26-16/h1-8,23H,9H2,(H,18,19,24)(H,20,21,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 383.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 171353365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).