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

C14H16N2O2S — CID 58256969

IUPAC4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
SMILESC[C@@H](c1nc(-c2ccc(C(=O)O)cc2)cs1)N(C)C
InChIInChI=1S/C14H16N2O2S/c1-9(16(2)3)13-15-12(8-19-13)10-4-6-11(7-5-10)14(17)18/h4-9H,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyLFIPSVDOVSPYAX-VIFPVBQESA-N
MW276.36 g/mol
LogP3.13
Rot. Bonds4

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

4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 58256969) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID58256969
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
SMILESC[C@@H](c1nc(-c2ccc(C(=O)O)cc2)cs1)N(C)C
InChIInChI=1S/C14H16N2O2S/c1-9(16(2)3)13-15-12(8-19-13)10-4-6-11(7-5-10)14(17)18/h4-9H,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyLFIPSVDOVSPYAX-VIFPVBQESA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]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-4-yl]benzoic acid?
The IUPAC name of 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid (CID 58256969) is 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid is C[C@@H](c1nc(-c2ccc(C(=O)O)cc2)cs1)N(C)C.
What is the InChIKey of 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is LFIPSVDOVSPYAX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(16(2)3)13-15-12(8-19-13)10-4-6-11(7-5-10)14(17)18/h4-9H,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid?
4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.13, 4 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-4-yl]benzoic acid is sourced from PubChem (CID 58256969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).