4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid

C15H18N2O2S — CID 174501103

IUPAC4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid
SMILESC[C@@H](c1ncc(Cc2ccc(C(=O)O)cc2)s1)N(C)C
InChIInChI=1S/C15H18N2O2S/c1-10(17(2)3)14-16-9-13(20-14)8-11-4-6-12(7-5-11)15(18)19/h4-7,9-10H,8H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyDTOMHYANICMBMR-JTQLQIEISA-N
MW290.39 g/mol
LogP3.05
Rot. Bonds5

About 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid

4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid (PubChem CID 174501103) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid
PubChem CID174501103
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid
SMILESC[C@@H](c1ncc(Cc2ccc(C(=O)O)cc2)s1)N(C)C
InChIInChI=1S/C15H18N2O2S/c1-10(17(2)3)14-16-9-13(20-14)8-11-4-6-12(7-5-11)15(18)19/h4-7,9-10H,8H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyDTOMHYANICMBMR-JTQLQIEISA-N
XLogP3.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid (CID 174501103) is 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid is C[C@@H](c1ncc(Cc2ccc(C(=O)O)cc2)s1)N(C)C.
What is the InChIKey of 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid?
The InChIKey is DTOMHYANICMBMR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10(17(2)3)14-16-9-13(20-14)8-11-4-6-12(7-5-11)15(18)19/h4-7,9-10H,8H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid?
4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 174501103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).