methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate

C13H13N3O4S — CID 93204037

IUPACmethyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCC(=O)Nc2nccs2)c1
InChIInChI=1S/C13H13N3O4S/c1-19-12(18)8-2-3-9(14)10(6-8)20-7-11(17)16-13-15-4-5-21-13/h2-6H,7,14H2,1H3,(H,15,16,17)
InChIKeyWHTRVTWUIFTFDO-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate

methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate (PubChem CID 93204037) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate
PubChem CID93204037
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCC(=O)Nc2nccs2)c1
InChIInChI=1S/C13H13N3O4S/c1-19-12(18)8-2-3-9(14)10(6-8)20-7-11(17)16-13-15-4-5-21-13/h2-6H,7,14H2,1H3,(H,15,16,17)
InChIKeyWHTRVTWUIFTFDO-UHFFFAOYSA-N
XLogP1.53
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 16772949
4-methoxy-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoic acid
CID 79737424
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3,4-diethoxybenzoate
CID 46924909
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
2-(2,5-dimethylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 715604
2-(2-bromo-4-propan-2-ylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 19202118
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-aminobenzoate
CID 5223064
methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 43380196
2-(4-bromo-2-ethylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 19202117
2-(2-chlorophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 707255
2-(4-bromo-2-chlorophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 833175
methyl 4-amino-3-methoxybenzoate
CID 602411

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate (CID 93204037) is methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate is COC(=O)c1ccc(N)c(OCC(=O)Nc2nccs2)c1.
What is the InChIKey of methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate?
The InChIKey is WHTRVTWUIFTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-19-12(18)8-2-3-9(14)10(6-8)20-7-11(17)16-13-15-4-5-21-13/h2-6H,7,14H2,1H3,(H,15,16,17).
What are the key properties of methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate?
methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate has a molecular weight of 307.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoate is sourced from PubChem (CID 93204037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).