ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate

C13H15N3O3S3 — CID 23791568

IUPACethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CSc2nnc(SCC3CC3)s2)on1
InChIInChI=1S/C13H15N3O3S3/c1-2-18-11(17)10-5-9(19-16-10)7-21-13-15-14-12(22-13)20-6-8-3-4-8/h5,8H,2-4,6-7H2,1H3
InChIKeyIZXZXPRMQZSEMF-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.50
Rot. Bonds8

About ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate

ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate (PubChem CID 23791568) has the molecular formula C13H15N3O3S3 and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate
PubChem CID23791568
Molecular FormulaC13H15N3O3S3
Molecular Weight357.48 g/mol
Exact Mass357.03
IUPAC Nameethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CSc2nnc(SCC3CC3)s2)on1
InChIInChI=1S/C13H15N3O3S3/c1-2-18-11(17)10-5-9(19-16-10)7-21-13-15-14-12(22-13)20-6-8-3-4-8/h5,8H,2-4,6-7H2,1H3
InChIKeyIZXZXPRMQZSEMF-UHFFFAOYSA-N
XLogP3.50
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate (CID 23791568) is ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CSc2nnc(SCC3CC3)s2)on1.
What is the InChIKey of ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate?
The InChIKey is IZXZXPRMQZSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S3/c1-2-18-11(17)10-5-9(19-16-10)7-21-13-15-14-12(22-13)20-6-8-3-4-8/h5,8H,2-4,6-7H2,1H3.
What are the key properties of ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 23791568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).