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

C20H17N5O2S2 — CID 2231564

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1O
InChIInChI=1S/C20H17N5O2S2/c1-2-11-25-18(13-7-3-5-9-15(13)26)23-24-20(25)28-12-17(27)22-19-21-14-8-4-6-10-16(14)29-19/h2-10,26H,1,11-12H2,(H,21,22,27)
InChIKeyAATANFHXEWNWNX-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.18
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2231564) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2231564
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1O
InChIInChI=1S/C20H17N5O2S2/c1-2-11-25-18(13-7-3-5-9-15(13)26)23-24-20(25)28-12-17(27)22-19-21-14-8-4-6-10-16(14)29-19/h2-10,26H,1,11-12H2,(H,21,22,27)
InChIKeyAATANFHXEWNWNX-UHFFFAOYSA-N
XLogP4.18
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2231564) is N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AATANFHXEWNWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-2-11-25-18(13-7-3-5-9-15(13)26)23-24-20(25)28-12-17(27)22-19-21-14-8-4-6-10-16(14)29-19/h2-10,26H,1,11-12H2,(H,21,22,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2231564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).