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

C14H14F2N2O2S — CID 94971375

IUPAC4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C)CCc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1
InChIInChI=1S/C14H14F2N2O2S/c1-18(2)6-5-11-17-12(13(21-11)14(19)20)8-3-4-9(15)10(16)7-8/h3-4,7H,5-6H2,1-2H3,(H,19,20)
InChIKeyHSAGLYQKPGKEIH-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.89
Rot. Bonds5

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

4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 94971375) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID94971375
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C)CCc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1
InChIInChI=1S/C14H14F2N2O2S/c1-18(2)6-5-11-17-12(13(21-11)14(19)20)8-3-4-9(15)10(16)7-8/h3-4,7H,5-6H2,1-2H3,(H,19,20)
InChIKeyHSAGLYQKPGKEIH-UHFFFAOYSA-N
XLogP2.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227648
4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226845
2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 82227655
2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227419
2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227422
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
4-(3-chlorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226830
3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid
CID 83034938
2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227149
2-[2-(dimethylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 115345538

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid (CID 94971375) is 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid is CN(C)CCc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HSAGLYQKPGKEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-18(2)6-5-11-17-12(13(21-11)14(19)20)8-3-4-9(15)10(16)7-8/h3-4,7H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.34 g/mol, XLogP of 2.89, 5 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-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94971375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).