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

C14H16N2O3S — CID 103257697

IUPAC4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccccc1[C@H](C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-9(11-5-3-4-6-12(11)19-2)15-7-10-8-20-13(16-10)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyACTFEHJLCCBDSP-VIFPVBQESA-N
MW292.36 g/mol
LogP2.70
Rot. Bonds6

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

4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103257697) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103257697
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccccc1[C@H](C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-9(11-5-3-4-6-12(11)19-2)15-7-10-8-20-13(16-10)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyACTFEHJLCCBDSP-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

(1R)-1-(2-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781229
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
(1S)-1-(2-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81396914
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
6-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]pyridin-3-ol
CID 81396851
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935
(1S)-1-(2-methoxyphenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 81397060
1-(2-methoxyphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777151
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103257697) is 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is COc1ccccc1[C@H](C)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ACTFEHJLCCBDSP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(11-5-3-4-6-12(11)19-2)15-7-10-8-20-13(16-10)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-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[[(1S)-1-(2-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-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103257697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).