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

C13H14N2O3S — CID 112643764

IUPAC1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCc1cncs1
InChIInChI=1S/C13H14N2O3S/c1-2-17-11-5-3-4-10(14)12(11)13(16)18-7-9-6-15-8-19-9/h3-6,8H,2,7,14H2,1H3
InChIKeyOBWUWDVFFSELNQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.48
Rot. Bonds5

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

1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate (PubChem CID 112643764) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate
PubChem CID112643764
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCc1cncs1
InChIInChI=1S/C13H14N2O3S/c1-2-17-11-5-3-4-10(14)12(11)13(16)18-7-9-6-15-8-19-9/h3-6,8H,2,7,14H2,1H3
InChIKeyOBWUWDVFFSELNQ-UHFFFAOYSA-N
XLogP2.48
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.48
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-methoxybenzoate
CID 112643763
(5-ethylthiophen-2-yl)methyl 2-amino-6-ethoxybenzoate
CID 81394527
pyridin-3-ylmethyl 2-amino-6-ethoxybenzoate
CID 81413651
1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
CID 112643721
(2-methyltetrazol-5-yl)methyl 2-amino-6-ethoxybenzoate
CID 107052196
3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
CID 81414285
3,3-dimethylbutyl 2-amino-6-ethoxybenzoate
CID 81414040
[2-(diethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81394370
[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate
CID 81394218
1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate
CID 115979329
2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
4-methylpentan-2-yl 2-amino-6-ethoxybenzoate
CID 81414693

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate (CID 112643764) is 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate?
The InChIKey is OBWUWDVFFSELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-17-11-5-3-4-10(14)12(11)13(16)18-7-9-6-15-8-19-9/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate?
1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate has a molecular weight of 278.33 g/mol, XLogP of 2.48, 5 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-ethoxybenzoate is sourced from PubChem (CID 112643764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).