methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate

C13H14N2O3S — CID 67015928

IUPACmethyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(C(C)NC(C)=O)nc2c1
InChIInChI=1S/C13H14N2O3S/c1-7(14-8(2)16)12-15-10-6-9(13(17)18-3)4-5-11(10)19-12/h4-7H,1-3H3,(H,14,16)
InChIKeyVLZSJQUADUZEFS-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.28
Rot. Bonds3

About methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate

methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate (PubChem CID 67015928) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate
PubChem CID67015928
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(C(C)NC(C)=O)nc2c1
InChIInChI=1S/C13H14N2O3S/c1-7(14-8(2)16)12-15-10-6-9(13(17)18-3)4-5-11(10)19-12/h4-7H,1-3H3,(H,14,16)
InChIKeyVLZSJQUADUZEFS-UHFFFAOYSA-N
XLogP2.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484
propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
CID 135395328
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
CID 54237909
methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
CID 156503880
methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
CID 117417547
methyl phenazine-2-carboxylate
CID 617185
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
CID 82389190
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate (CID 67015928) is methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate is COC(=O)c1ccc2sc(C(C)NC(C)=O)nc2c1.
What is the InChIKey of methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate?
The InChIKey is VLZSJQUADUZEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(14-8(2)16)12-15-10-6-9(13(17)18-3)4-5-11(10)19-12/h4-7H,1-3H3,(H,14,16).
What are the key properties of methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate?
methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 67015928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).