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

C15H16N4O2S3 — CID 1045272

IUPACethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1C
InChIInChI=1S/C15H16N4O2S3/c1-3-21-13(20)9-22-14-18-17-12(19(14)2)8-23-15-16-10-6-4-5-7-11(10)24-15/h4-7H,3,8-9H2,1-2H3
InChIKeyIPHMFMYXDCIIAH-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.37
Rot. Bonds7

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

ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1045272) has the molecular formula C15H16N4O2S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1045272
Molecular FormulaC15H16N4O2S3
Molecular Weight380.52 g/mol
Exact Mass380.04
IUPAC Nameethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1C
InChIInChI=1S/C15H16N4O2S3/c1-3-21-13(20)9-22-14-18-17-12(19(14)2)8-23-15-16-10-6-4-5-7-11(10)24-15/h4-7H,3,8-9H2,1-2H3
InChIKeyIPHMFMYXDCIIAH-UHFFFAOYSA-N
XLogP3.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1045272) is ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1C.
What is the InChIKey of ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IPHMFMYXDCIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S3/c1-3-21-13(20)9-22-14-18-17-12(19(14)2)8-23-15-16-10-6-4-5-7-11(10)24-15/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 380.52 g/mol, XLogP of 3.37, 7 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1045272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).