2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate

C13H12F2N2O3S — CID 91369299

IUPAC2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2sc(C)nc2C(=O)OCC(F)F)cn1
InChIInChI=1S/C13H12F2N2O3S/c1-7-17-11(13(18)20-6-9(14)15)12(21-7)8-3-4-10(19-2)16-5-8/h3-5,9H,6H2,1-2H3
InChIKeyUUUNFJPARJUVOS-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.94
Rot. Bonds5

About 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate

2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 91369299) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID91369299
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2sc(C)nc2C(=O)OCC(F)F)cn1
InChIInChI=1S/C13H12F2N2O3S/c1-7-17-11(13(18)20-6-9(14)15)12(21-7)8-3-4-10(19-2)16-5-8/h3-5,9H,6H2,1-2H3
InChIKeyUUUNFJPARJUVOS-UHFFFAOYSA-N
XLogP2.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate (CID 91369299) is 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate is COc1ccc(-c2sc(C)nc2C(=O)OCC(F)F)cn1.
What is the InChIKey of 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is UUUNFJPARJUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-7-17-11(13(18)20-6-9(14)15)12(21-7)8-3-4-10(19-2)16-5-8/h3-5,9H,6H2,1-2H3.
What are the key properties of 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate?
2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 314.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 5-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91369299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).