1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate

C13H14N2O4S — CID 115979329

IUPAC1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)OCc2cncs2)cc1OC
InChIInChI=1S/C13H14N2O4S/c1-17-11-3-9(10(14)4-12(11)18-2)13(16)19-6-8-5-15-7-20-8/h3-5,7H,6,14H2,1-2H3
InChIKeyCJMPMZHRKZATSN-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.10
Rot. Bonds5

About 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate

1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate (PubChem CID 115979329) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate
PubChem CID115979329
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)OCc2cncs2)cc1OC
InChIInChI=1S/C13H14N2O4S/c1-17-11-3-9(10(14)4-12(11)18-2)13(16)19-6-8-5-15-7-20-8/h3-5,7H,6,14H2,1-2H3
InChIKeyCJMPMZHRKZATSN-UHFFFAOYSA-N
XLogP2.10
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate
CID 112643715
1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
CID 112643763
1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
CID 112643721
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
1,3-thiazol-5-ylmethyl 5-methylpyridine-3-carboxylate
CID 86791542
1-[3-methoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanone
CID 112640629
1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate
CID 112643764
1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
CID 75518281
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanone
CID 112640642
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate (CID 115979329) is 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate is COc1cc(N)c(C(=O)OCc2cncs2)cc1OC.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate?
The InChIKey is CJMPMZHRKZATSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-17-11-3-9(10(14)4-12(11)18-2)13(16)19-6-8-5-15-7-20-8/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate?
1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate has a molecular weight of 294.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate is sourced from PubChem (CID 115979329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).