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

C18H14N2O6S3 — CID 3617777

IUPACmethyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nsc(SCc3ccc(C(=O)OC)o3)c2C#N)o1
InChIInChI=1S/C18H14N2O6S3/c1-23-16(21)13-5-3-10(25-13)8-27-15-12(7-19)18(29-20-15)28-9-11-4-6-14(26-11)17(22)24-2/h3-6H,8-9H2,1-2H3
InChIKeyVPMJUCNKJPSOAK-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.36
Rot. Bonds8

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

methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 3617777) has the molecular formula C18H14N2O6S3 and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID3617777
Molecular FormulaC18H14N2O6S3
Molecular Weight450.52 g/mol
Exact Mass450.00
IUPAC Namemethyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nsc(SCc3ccc(C(=O)OC)o3)c2C#N)o1
InChIInChI=1S/C18H14N2O6S3/c1-23-16(21)13-5-3-10(25-13)8-27-15-12(7-19)18(29-20-15)28-9-11-4-6-14(26-11)17(22)24-2/h3-6H,8-9H2,1-2H3
InChIKeyVPMJUCNKJPSOAK-UHFFFAOYSA-N
XLogP4.36
TPSA115.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate (CID 3617777) is methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nsc(SCc3ccc(C(=O)OC)o3)c2C#N)o1.
What is the InChIKey of methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is VPMJUCNKJPSOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S3/c1-23-16(21)13-5-3-10(25-13)8-27-15-12(7-19)18(29-20-15)28-9-11-4-6-14(26-11)17(22)24-2/h3-6H,8-9H2,1-2H3.
What are the key properties of methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 3617777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).