4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid

C13H12F2N2O2S — CID 82227482

IUPAC4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1
InChIInChI=1S/C13H12F2N2O2S/c1-17(2)6-10-16-11(12(20-10)13(18)19)7-3-4-8(14)9(15)5-7/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyVCJHMYLWMNVEBT-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.85
Rot. Bonds4

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

4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82227482) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82227482
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1
InChIInChI=1S/C13H12F2N2O2S/c1-17(2)6-10-16-11(12(20-10)13(18)19)7-3-4-8(14)9(15)5-7/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyVCJHMYLWMNVEBT-UHFFFAOYSA-N
XLogP2.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 82227482) is 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid is CN(C)Cc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VCJHMYLWMNVEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-17(2)6-10-16-11(12(20-10)13(18)19)7-3-4-8(14)9(15)5-7/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[(dimethylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).