methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate

C8H11N3O4S2 — CID 126843861

IUPACmethyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate
SMILESCCSc1nn(C(=O)OC)/c(=N/C(=O)OC)s1
InChIInChI=1S/C8H11N3O4S2/c1-4-16-7-10-11(8(13)15-3)5(17-7)9-6(12)14-2/h4H2,1-3H3/b9-5-
InChIKeyAABUCIPMMRNREH-UITAMQMPSA-N
MW277.33 g/mol
LogP1.34
Rot. Bonds2

About methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate

methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate (PubChem CID 126843861) has the molecular formula C8H11N3O4S2 and a molecular weight of 277.33 g/mol. Its IUPAC name is methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate
PubChem CID126843861
Molecular FormulaC8H11N3O4S2
Molecular Weight277.33 g/mol
Exact Mass277.02
IUPAC Namemethyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate
SMILESCCSc1nn(C(=O)OC)/c(=N/C(=O)OC)s1
InChIInChI=1S/C8H11N3O4S2/c1-4-16-7-10-11(8(13)15-3)5(17-7)9-6(12)14-2/h4H2,1-3H3/b9-5-
InChIKeyAABUCIPMMRNREH-UITAMQMPSA-N
XLogP1.34
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate (CID 126843861) is methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate is CCSc1nn(C(=O)OC)/c(=N/C(=O)OC)s1.
What is the InChIKey of methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is AABUCIPMMRNREH-UITAMQMPSA-N. The full InChI is InChI=1S/C8H11N3O4S2/c1-4-16-7-10-11(8(13)15-3)5(17-7)9-6(12)14-2/h4H2,1-3H3/b9-5-.
What are the key properties of methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate?
methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 277.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-5-ethylsulfanyl-2-methoxycarbonylimino-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 126843861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).