ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate

C12H12N2O3S — CID 739515

IUPACethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIInChI=1S/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyQAJGZBLGLSUJGX-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate

ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate (PubChem CID 739515) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
PubChem CID739515
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIInChI=1S/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyQAJGZBLGLSUJGX-UHFFFAOYSA-N
XLogP2.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
2-Aminobenzothiazole deriv., 2
CID 829035
5-[(6-Methyl-2-benzothiazolyl)amino]-5-oxopentanoic acid
CID 839498
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
N-(5-Amino-6-methyl-benzothiazol-2-yl)-terephthalamic acid methyl ester
CID 741247
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate (CID 739515) is ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1.
What is the InChIKey of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The InChIKey is QAJGZBLGLSUJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 739515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).