ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate

C14H14N4O2S — CID 163213897

IUPACethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C14H14N4O2S/c1-2-20-13(19)12-16-5-6-18(12)8-9-3-4-10-11(7-9)21-14(15)17-10/h3-7H,2,8H2,1H3,(H2,15,17)
InChIKeyLSCXEYKJVFKETI-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.30
Rot. Bonds4

About ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate

ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate (PubChem CID 163213897) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate
PubChem CID163213897
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Nameethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C14H14N4O2S/c1-2-20-13(19)12-16-5-6-18(12)8-9-3-4-10-11(7-9)21-14(15)17-10/h3-7H,2,8H2,1H3,(H2,15,17)
InChIKeyLSCXEYKJVFKETI-UHFFFAOYSA-N
XLogP2.30
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one
CID 102584309
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
CID 151215685
6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
CID 126761047
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
CID 116999798
5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
CID 116999772
6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 121275215
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
CID 169480476
6-[2-(ethylamino)ethyl]-1,3-benzothiazol-2-amine
CID 116999742
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate?
The IUPAC name of ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate (CID 163213897) is ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate is CCOC(=O)c1nccn1Cc1ccc2nc(N)sc2c1.
What is the InChIKey of ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate?
The InChIKey is LSCXEYKJVFKETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-2-20-13(19)12-16-5-6-18(12)8-9-3-4-10-11(7-9)21-14(15)17-10/h3-7H,2,8H2,1H3,(H2,15,17).
What are the key properties of ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate?
ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate is sourced from PubChem (CID 163213897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).