4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid

C14H14F2N2O2S — CID 63185492

IUPAC4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid
SMILESCc1nc(C)c(C(C)Nc2c(F)cc(C(=O)O)cc2F)s1
InChIInChI=1S/C14H14F2N2O2S/c1-6-13(21-8(3)17-6)7(2)18-12-10(15)4-9(14(19)20)5-11(12)16/h4-5,7,18H,1-3H3,(H,19,20)
InChIKeySWHQSCRZBQIMMJ-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.91
Rot. Bonds4

About 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid

4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid (PubChem CID 63185492) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid
PubChem CID63185492
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid
SMILESCc1nc(C)c(C(C)Nc2c(F)cc(C(=O)O)cc2F)s1
InChIInChI=1S/C14H14F2N2O2S/c1-6-13(21-8(3)17-6)7(2)18-12-10(15)4-9(14(19)20)5-11(12)16/h4-5,7,18H,1-3H3,(H,19,20)
InChIKeySWHQSCRZBQIMMJ-UHFFFAOYSA-N
XLogP3.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643595
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid
CID 107111939
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4,6-trimethylaniline
CID 63751752
5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2,4-difluorobenzamide
CID 63751916
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzamide
CID 47317355
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 51121860
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,5-dihydroxybenzamide
CID 104938902
2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine
CID 62532682
2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63750614
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 82238393
4-bromo-2,6-dichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63750764

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid (CID 63185492) is 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid is Cc1nc(C)c(C(C)Nc2c(F)cc(C(=O)O)cc2F)s1.
What is the InChIKey of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid?
The InChIKey is SWHQSCRZBQIMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-6-13(21-8(3)17-6)7(2)18-12-10(15)4-9(14(19)20)5-11(12)16/h4-5,7,18H,1-3H3,(H,19,20).
What are the key properties of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid?
4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid has a molecular weight of 312.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63185492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).