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

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Related Compounds

4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
CID 58256969
4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid
CID 65056142
4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid
CID 91969573
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296
4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020351
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55489227
4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 122048296
4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
CID 167136872
4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
CID 120551430
2-tert-butyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 59286698

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).