4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid

C14H16N2O3S — CID 103258113

IUPAC4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1cccc([C@H](C)NCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C14H16N2O3S/c1-9(10-4-3-5-12(6-10)19-2)15-7-11-8-20-13(16-11)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyIZAQDKFRXYHVPR-VIFPVBQESA-N
MW292.36 g/mol
LogP2.70
Rot. Bonds6

About 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103258113) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103258113
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1cccc([C@H](C)NCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C14H16N2O3S/c1-9(10-4-3-5-12(6-10)19-2)15-7-11-8-20-13(16-11)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyIZAQDKFRXYHVPR-VIFPVBQESA-N
XLogP2.70
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115592159
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
(1R)-1-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81376055
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
(1R)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 82886390
N-[(6-bromo-2-pyridinyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 112582155
4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid
CID 43664542
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103258113) is 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is COc1cccc([C@H](C)NCc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is IZAQDKFRXYHVPR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(10-4-3-5-12(6-10)19-2)15-7-11-8-20-13(16-11)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103258113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).