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

C16H10N2O4S — CID 36766660

IUPAC(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1csc(-c2ccco2)n1
InChIInChI=1S/C16H10N2O4S/c1-20-14-7-10(8-17)4-5-12(14)22-16(19)11-9-23-15(18-11)13-3-2-6-21-13/h2-7,9H,1H3
InChIKeyWBFXFNNHORTTMP-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.50
Rot. Bonds4

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

(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 36766660) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID36766660
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1csc(-c2ccco2)n1
InChIInChI=1S/C16H10N2O4S/c1-20-14-7-10(8-17)4-5-12(14)22-16(19)11-9-23-15(18-11)13-3-2-6-21-13/h2-7,9H,1H3
InChIKeyWBFXFNNHORTTMP-UHFFFAOYSA-N
XLogP3.50
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate (CID 36766660) is (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate is COc1cc(C#N)ccc1OC(=O)c1csc(-c2ccco2)n1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is WBFXFNNHORTTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c1-20-14-7-10(8-17)4-5-12(14)22-16(19)11-9-23-15(18-11)13-3-2-6-21-13/h2-7,9H,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate?
(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 36766660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).