1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate

C12H12N2O3S — CID 112643763

IUPAC1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1cncs1
InChIInChI=1S/C12H12N2O3S/c1-16-10-4-2-3-9(13)11(10)12(15)17-6-8-5-14-7-18-8/h2-5,7H,6,13H2,1H3
InChIKeyOWLJWLKRCIKOGW-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.09
Rot. Bonds4

About 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate

1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate (PubChem CID 112643763) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
PubChem CID112643763
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1cncs1
InChIInChI=1S/C12H12N2O3S/c1-16-10-4-2-3-9(13)11(10)12(15)17-6-8-5-14-7-18-8/h2-5,7H,6,13H2,1H3
InChIKeyOWLJWLKRCIKOGW-UHFFFAOYSA-N
XLogP2.09
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate
CID 112643764
1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate
CID 115979329
1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
CID 112643721
1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate
CID 112643715
thiophen-3-ylmethyl 2-amino-6-methoxybenzoate
CID 81414459
2-hydroxyethyl 2-amino-6-methoxybenzoate
CID 81413891
(2-amino-2-oxoethyl) 2-amino-6-methoxybenzoate
CID 81414867
2-thiophen-2-ylethyl 2-amino-6-methoxybenzoate
CID 81413803
1,3-thiazol-5-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 112643735
(3-hydroxy-4-methoxyphenyl) 1,3-thiazol-5-ylmethyl carbonate
CID 54436622
3-(2-amino-6-methoxybenzoyl)oxypropanoic acid
CID 81414041
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate (CID 112643763) is 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate is COc1cccc(N)c1C(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate?
The InChIKey is OWLJWLKRCIKOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-10-4-2-3-9(13)11(10)12(15)17-6-8-5-14-7-18-8/h2-5,7H,6,13H2,1H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate?
1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate has a molecular weight of 264.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate is sourced from PubChem (CID 112643763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).