2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate

C13H16N2O3S — CID 65348925

IUPAC2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCC(C)OCCOC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H16N2O3S/c1-8(2)17-5-6-18-12(16)9-3-4-10-11(7-9)19-13(14)15-10/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15)
InChIKeyKYTMWWZREKYOGH-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.46
Rot. Bonds5

About 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate

2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate (PubChem CID 65348925) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
PubChem CID65348925
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCC(C)OCCOC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H16N2O3S/c1-8(2)17-5-6-18-12(16)9-3-4-10-11(7-9)19-13(14)15-10/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15)
InChIKeyKYTMWWZREKYOGH-UHFFFAOYSA-N
XLogP2.46
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348498
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
2-propan-2-yloxyethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 71944013
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
2-amino-N,N-bis(2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 60655171
(2-fluorophenyl)methyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348499
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
(4-methylcyclohexyl) 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348825
2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
2-propan-2-yloxyethyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999601

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate (CID 65348925) is 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate is CC(C)OCCOC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The InChIKey is KYTMWWZREKYOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(2)17-5-6-18-12(16)9-3-4-10-11(7-9)19-13(14)15-10/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15).
What are the key properties of 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate?
2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 65348925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).