2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide

C19H17N5O2S2 — CID 57403441

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CSc2ccccc2)nn1
InChIInChI=1S/C19H17N5O2S2/c25-18(12-24-19(26)16-8-4-5-9-17(16)28-24)20-10-14-11-23(22-21-14)13-27-15-6-2-1-3-7-15/h1-9,11H,10,12-13H2,(H,20,25)
InChIKeyFWVOITRDVTYIMC-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.72
Rot. Bonds7

About 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide

2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide (PubChem CID 57403441) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide
PubChem CID57403441
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CSc2ccccc2)nn1
InChIInChI=1S/C19H17N5O2S2/c25-18(12-24-19(26)16-8-4-5-9-17(16)28-24)20-10-14-11-23(22-21-14)13-27-15-6-2-1-3-7-15/h1-9,11H,10,12-13H2,(H,20,25)
InChIKeyFWVOITRDVTYIMC-UHFFFAOYSA-N
XLogP2.72
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide (CID 57403441) is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(CSc2ccccc2)nn1.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide?
The InChIKey is FWVOITRDVTYIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c25-18(12-24-19(26)16-8-4-5-9-17(16)28-24)20-10-14-11-23(22-21-14)13-27-15-6-2-1-3-7-15/h1-9,11H,10,12-13H2,(H,20,25).
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide?
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 57403441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).