3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid

C14H16N2O3S — CID 63742291

IUPAC3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
SMILESCCc1ncc(CNc2cc(C(=O)O)ccc2OC)s1
InChIInChI=1S/C14H16N2O3S/c1-3-13-16-8-10(20-13)7-15-11-6-9(14(17)18)4-5-12(11)19-2/h4-6,8,15H,3,7H2,1-2H3,(H,17,18)
InChIKeyNYYBUMBZMCLYAZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.02
Rot. Bonds6

About 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid

3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid (PubChem CID 63742291) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
PubChem CID63742291
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
SMILESCCc1ncc(CNc2cc(C(=O)O)ccc2OC)s1
InChIInChI=1S/C14H16N2O3S/c1-3-13-16-8-10(20-13)7-15-11-6-9(14(17)18)4-5-12(11)19-2/h4-6,8,15H,3,7H2,1-2H3,(H,17,18)
InChIKeyNYYBUMBZMCLYAZ-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxyphenyl]acetamide
CID 60982787
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 54883669
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxyaniline
CID 54883557
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-5-nitroaniline
CID 60983021
methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60982784
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
CID 60982910
methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-methylpropanoate
CID 60983148
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5-methoxy-2-methylaniline
CID 113268236
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid (CID 63742291) is 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid is CCc1ncc(CNc2cc(C(=O)O)ccc2OC)s1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid?
The InChIKey is NYYBUMBZMCLYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-13-16-8-10(20-13)7-15-11-6-9(14(17)18)4-5-12(11)19-2/h4-6,8,15H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid?
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 63742291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).