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

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Related Compounds

4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256826
4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
CID 59807342
4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732286
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzoic acid
CID 7174481
4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 65140990
3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
CID 82121712
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483707
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
CID 116967222
4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127709
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644

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).