ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine

C11H13N3O2S — CID 164572058

IUPACethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
SMILESCCOC(=O)c1ccc2nc(N)sc2c1.[H]N=C
InChIInChI=1S/C10H10N2O2S.CH3N/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7;1-2/h3-5H,2H2,1H3,(H2,11,12);2H,1H2
InChIKeyNFMFPMHOIUCJMK-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.32
Rot. Bonds2

About ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine

ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine (PubChem CID 164572058) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine.

Molecular Properties

Compound Nameethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
PubChem CID164572058
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Nameethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
SMILESCCOC(=O)c1ccc2nc(N)sc2c1.[H]N=C
InChIInChI=1S/C10H10N2O2S.CH3N/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7;1-2/h3-5H,2H2,1H3,(H2,11,12);2H,1H2
InChIKeyNFMFPMHOIUCJMK-UHFFFAOYSA-N
XLogP2.32
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348925
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
(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
(2-fluorophenyl)methyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348499
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine?
The IUPAC name of ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine (CID 164572058) is ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine.
What is the SMILES notation for ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine?
The canonical SMILES for ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine is CCOC(=O)c1ccc2nc(N)sc2c1.[H]N=C.
What is the InChIKey of ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine?
The InChIKey is NFMFPMHOIUCJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S.CH3N/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7;1-2/h3-5H,2H2,1H3,(H2,11,12);2H,1H2.
What are the key properties of ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine?
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine has a molecular weight of 251.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine is sourced from PubChem (CID 164572058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).