2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19N5O2S2 — CID 5308352

IUPAC2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1
InChIInChI=1S/C20H19N5O2S2/c21-17(26)13-28-19-23-22-18(24(19)11-10-14-6-2-1-3-7-14)12-25-15-8-4-5-9-16(15)29-20(25)27/h1-9H,10-13H2,(H2,21,26)
InChIKeyXGEZMXGREMLKHQ-UHFFFAOYSA-N
MW425.54 g/mol
LogP2.52
Rot. Bonds8

About 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5308352) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5308352
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1
InChIInChI=1S/C20H19N5O2S2/c21-17(26)13-28-19-23-22-18(24(19)11-10-14-6-2-1-3-7-14)12-25-15-8-4-5-9-16(15)29-20(25)27/h1-9H,10-13H2,(H2,21,26)
InChIKeyXGEZMXGREMLKHQ-UHFFFAOYSA-N
XLogP2.52
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5308352) is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XGEZMXGREMLKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c21-17(26)13-28-19-23-22-18(24(19)11-10-14-6-2-1-3-7-14)12-25-15-8-4-5-9-16(15)29-20(25)27/h1-9H,10-13H2,(H2,21,26).
What are the key properties of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.54 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5308352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).