ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate

C13H12F2N2O2S — CID 79364022

IUPACethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1cccc(F)c1F
InChIInChI=1S/C13H12F2N2O2S/c1-3-19-13(18)10-7(2)17-20-12(10)16-9-6-4-5-8(14)11(9)15/h4-6,16H,3H2,1-2H3
InChIKeyMNZIZEGZSPZCRQ-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.65
Rot. Bonds4

About ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 79364022) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID79364022
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Nameethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1cccc(F)c1F
InChIInChI=1S/C13H12F2N2O2S/c1-3-19-13(18)10-7(2)17-20-12(10)16-9-6-4-5-8(14)11(9)15/h4-6,16H,3H2,1-2H3
InChIKeyMNZIZEGZSPZCRQ-UHFFFAOYSA-N
XLogP3.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate (CID 79364022) is ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1Nc1cccc(F)c1F.
What is the InChIKey of ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is MNZIZEGZSPZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-3-19-13(18)10-7(2)17-20-12(10)16-9-6-4-5-8(14)11(9)15/h4-6,16H,3H2,1-2H3.
What are the key properties of ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 298.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-difluoroanilino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79364022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).