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

C12H12N2O3S — CID 112643715

IUPAC1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCc2cncs2)c1
InChIInChI=1S/C12H12N2O3S/c1-16-8-2-3-11(13)10(4-8)12(15)17-6-9-5-14-7-18-9/h2-5,7H,6,13H2,1H3
InChIKeyVBNNFVZBSRWPAI-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.09
Rot. Bonds4

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

1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate (PubChem CID 112643715) 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-5-methoxybenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate
PubChem CID112643715
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCc2cncs2)c1
InChIInChI=1S/C12H12N2O3S/c1-16-8-2-3-11(13)10(4-8)12(15)17-6-9-5-14-7-18-9/h2-5,7H,6,13H2,1H3
InChIKeyVBNNFVZBSRWPAI-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-4,5-dimethoxybenzoate
CID 115979329
(5-methyl-3-pyridinyl)methyl 2-amino-5-methoxybenzoate
CID 102878358
1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
CID 112643721
1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
CID 112643763
1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanone
CID 112640642
methyl 2-amino-5-methoxybenzoate
CID 13052275
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
propyl 2-amino-5-methoxybenzoate
CID 60837149
1,3-thiazol-5-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 112643735
1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
CID 75518281
[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methanol
CID 112641042
3-methylsulfanylpropyl 2-amino-5-methoxybenzoate
CID 113344029

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate (CID 112643715) is 1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate is COc1ccc(N)c(C(=O)OCc2cncs2)c1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate?
The InChIKey is VBNNFVZBSRWPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-8-2-3-11(13)10(4-8)12(15)17-6-9-5-14-7-18-9/h2-5,7H,6,13H2,1H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate?
1,3-thiazol-5-ylmethyl 2-amino-5-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-5-methoxybenzoate is sourced from PubChem (CID 112643715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).