2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate

C13H16N2O3S — CID 65348498

IUPAC2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCCCOCCOC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H16N2O3S/c1-2-5-17-6-7-18-12(16)9-3-4-10-11(8-9)19-13(14)15-10/h3-4,8H,2,5-7H2,1H3,(H2,14,15)
InChIKeyDBZLYOJCJMAWFG-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.46
Rot. Bonds6

About 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate

2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate (PubChem CID 65348498) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
PubChem CID65348498
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCCCOCCOC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H16N2O3S/c1-2-5-17-6-7-18-12(16)9-3-4-10-11(8-9)19-13(14)15-10/h3-4,8H,2,5-7H2,1H3,(H2,14,15)
InChIKeyDBZLYOJCJMAWFG-UHFFFAOYSA-N
XLogP2.46
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348925
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
CID 82549183
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392
(4-methylcyclohexyl) 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348825
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
(2-fluorophenyl)methyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348499
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
2-amino-N-(1-methoxypentan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 65349221
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate (CID 65348498) is 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate is CCCOCCOC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The InChIKey is DBZLYOJCJMAWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-5-17-6-7-18-12(16)9-3-4-10-11(8-9)19-13(14)15-10/h3-4,8H,2,5-7H2,1H3,(H2,14,15).
What are the key properties of 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 65348498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).