ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H18N4O2S3 — CID 1039284

IUPACethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OCC
InChIInChI=1S/C17H18N4O2S3/c1-3-9-21-14(19-20-16(21)24-11-15(22)23-4-2)10-25-17-18-12-7-5-6-8-13(12)26-17/h3,5-8H,1,4,9-11H2,2H3
InChIKeyGMVAOABSCANYMQ-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.02
Rot. Bonds9

About ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1039284) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1039284
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC Nameethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OCC
InChIInChI=1S/C17H18N4O2S3/c1-3-9-21-14(19-20-16(21)24-11-15(22)23-4-2)10-25-17-18-12-7-5-6-8-13(12)26-17/h3,5-8H,1,4,9-11H2,2H3
InChIKeyGMVAOABSCANYMQ-UHFFFAOYSA-N
XLogP4.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1039284) is ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GMVAOABSCANYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c1-3-9-21-14(19-20-16(21)24-11-15(22)23-4-2)10-25-17-18-12-7-5-6-8-13(12)26-17/h3,5-8H,1,4,9-11H2,2H3.
What are the key properties of ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 406.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1039284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).