5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C8H8F2N2O3S — CID 103513380

IUPAC5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(F)F)c1C(=O)O
InChIInChI=1S/C8H8F2N2O3S/c1-3-4(8(14)15)7(16-11-3)12(2)6(13)5(9)10/h5H,1-2H3,(H,14,15)
InChIKeyILECOVMEERXKND-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.38
Rot. Bonds3

About 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 103513380) has the molecular formula C8H8F2N2O3S and a molecular weight of 250.23 g/mol. Its IUPAC name is 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID103513380
Molecular FormulaC8H8F2N2O3S
Molecular Weight250.23 g/mol
Exact Mass250.02
IUPAC Name5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(F)F)c1C(=O)O
InChIInChI=1S/C8H8F2N2O3S/c1-3-4(8(14)15)7(16-11-3)12(2)6(13)5(9)10/h5H,1-2H3,(H,14,15)
InChIKeyILECOVMEERXKND-UHFFFAOYSA-N
XLogP1.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 103513380) is 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C(F)F)c1C(=O)O.
What is the InChIKey of 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is ILECOVMEERXKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3S/c1-3-4(8(14)15)7(16-11-3)12(2)6(13)5(9)10/h5H,1-2H3,(H,14,15).
What are the key properties of 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoroacetyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 103513380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).