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

C20H19N5O3S — CID 57396494

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CCOc2ccccc2)nn1
InChIInChI=1S/C20H19N5O3S/c26-19(14-25-20(27)17-8-4-5-9-18(17)29-25)21-12-15-13-24(23-22-15)10-11-28-16-6-2-1-3-7-16/h1-9,13H,10-12,14H2,(H,21,26)
InChIKeyIVQWEPSCSPSISR-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.05
Rot. Bonds8

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

2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide (PubChem CID 57396494) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
PubChem CID57396494
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CCOc2ccccc2)nn1
InChIInChI=1S/C20H19N5O3S/c26-19(14-25-20(27)17-8-4-5-9-18(17)29-25)21-12-15-13-24(23-22-15)10-11-28-16-6-2-1-3-7-16/h1-9,13H,10-12,14H2,(H,21,26)
InChIKeyIVQWEPSCSPSISR-UHFFFAOYSA-N
XLogP2.05
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.05
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-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide (CID 57396494) is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(CCOc2ccccc2)nn1.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
The InChIKey is IVQWEPSCSPSISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-19(14-25-20(27)17-8-4-5-9-18(17)29-25)21-12-15-13-24(23-22-15)10-11-28-16-6-2-1-3-7-16/h1-9,13H,10-12,14H2,(H,21,26).
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide has a molecular weight of 409.47 g/mol, XLogP of 2.05, 8 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-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 57396494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).