2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate

C11H11NO3S2 — CID 71987403

IUPAC2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate
SMILESCSCCOC(=O)c1csc(-c2ccoc2)n1
InChIInChI=1S/C11H11NO3S2/c1-16-5-4-15-11(13)9-7-17-10(12-9)8-2-3-14-6-8/h2-3,6-7H,4-5H2,1H3
InChIKeyKPLKNAGWLWUIFF-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.92
Rot. Bonds5

About 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate

2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 71987403) has the molecular formula C11H11NO3S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID71987403
Molecular FormulaC11H11NO3S2
Molecular Weight269.35 g/mol
Exact Mass269.02
IUPAC Name2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate
SMILESCSCCOC(=O)c1csc(-c2ccoc2)n1
InChIInChI=1S/C11H11NO3S2/c1-16-5-4-15-11(13)9-7-17-10(12-9)8-2-3-14-6-8/h2-3,6-7H,4-5H2,1H3
InChIKeyKPLKNAGWLWUIFF-UHFFFAOYSA-N
XLogP2.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate (CID 71987403) is 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate is CSCCOC(=O)c1csc(-c2ccoc2)n1.
What is the InChIKey of 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is KPLKNAGWLWUIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S2/c1-16-5-4-15-11(13)9-7-17-10(12-9)8-2-3-14-6-8/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate?
2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 269.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-(furan-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71987403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).