1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate

C12H13NO3S — CID 71982464

IUPAC1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OC(C)c2nccs2)c(C)o1
InChIInChI=1S/C12H13NO3S/c1-7-6-10(8(2)15-7)12(14)16-9(3)11-13-4-5-17-11/h4-6,9H,1-3H3
InChIKeyYSDUKQZHSRRMDN-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.27
Rot. Bonds3

About 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate

1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 71982464) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate
PubChem CID71982464
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OC(C)c2nccs2)c(C)o1
InChIInChI=1S/C12H13NO3S/c1-7-6-10(8(2)15-7)12(14)16-9(3)11-13-4-5-17-11/h4-6,9H,1-3H3
InChIKeyYSDUKQZHSRRMDN-UHFFFAOYSA-N
XLogP3.27
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate (CID 71982464) is 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OC(C)c2nccs2)c(C)o1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is YSDUKQZHSRRMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-7-6-10(8(2)15-7)12(14)16-9(3)11-13-4-5-17-11/h4-6,9H,1-3H3.
What are the key properties of 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate?
1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)ethyl 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 71982464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).