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

C16H14N2O6S3 — CID 2513588

IUPACmethyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1
InChIInChI=1S/C16H14N2O6S3/c1-21-13(19)11-5-3-9(23-11)7-25-15-17-18-16(27-15)26-8-10-4-6-12(24-10)14(20)22-2/h3-6H,7-8H2,1-2H3
InChIKeyGHGTXWUTPYFTED-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.88
Rot. Bonds8

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

methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2513588) has the molecular formula C16H14N2O6S3 and a molecular weight of 426.50 g/mol. Its IUPAC name is methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2513588
Molecular FormulaC16H14N2O6S3
Molecular Weight426.50 g/mol
Exact Mass426.00
IUPAC Namemethyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1
InChIInChI=1S/C16H14N2O6S3/c1-21-13(19)11-5-3-9(23-11)7-25-15-17-18-16(27-15)26-8-10-4-6-12(24-10)14(20)22-2/h3-6H,7-8H2,1-2H3
InChIKeyGHGTXWUTPYFTED-UHFFFAOYSA-N
XLogP3.88
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 2513588) is methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1.
What is the InChIKey of methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is GHGTXWUTPYFTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S3/c1-21-13(19)11-5-3-9(23-11)7-25-15-17-18-16(27-15)26-8-10-4-6-12(24-10)14(20)22-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2513588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).