methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

C9H9N3O3S2 — CID 2630277

IUPACmethyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(N)s2)o1
InChIInChI=1S/C9H9N3O3S2/c1-14-7(13)6-3-2-5(15-6)4-16-9-12-11-8(10)17-9/h2-3H,4H2,1H3,(H2,10,11)
InChIKeyQBHHPIXXEHGBGO-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.79
Rot. Bonds4

About methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2630277) has the molecular formula C9H9N3O3S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2630277
Molecular FormulaC9H9N3O3S2
Molecular Weight271.32 g/mol
Exact Mass271.01
IUPAC Namemethyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(N)s2)o1
InChIInChI=1S/C9H9N3O3S2/c1-14-7(13)6-3-2-5(15-6)4-16-9-12-11-8(10)17-9/h2-3H,4H2,1H3,(H2,10,11)
InChIKeyQBHHPIXXEHGBGO-UHFFFAOYSA-N
XLogP1.79
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 2630277) is methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(N)s2)o1.
What is the InChIKey of methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is QBHHPIXXEHGBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S2/c1-14-7(13)6-3-2-5(15-6)4-16-9-12-11-8(10)17-9/h2-3H,4H2,1H3,(H2,10,11).
What are the key properties of methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2630277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).