ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate

C13H14N2O3S — CID 5095724

IUPACethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CC)sc2c1
InChIInChI=1S/C13H14N2O3S/c1-3-11(16)15-13-14-9-6-5-8(7-10(9)19-13)12(17)18-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyOGBPSNPLOZKQCB-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 5095724) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID5095724
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CC)sc2c1
InChIInChI=1S/C13H14N2O3S/c1-3-11(16)15-13-14-9-6-5-8(7-10(9)19-13)12(17)18-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyOGBPSNPLOZKQCB-UHFFFAOYSA-N
XLogP2.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate (CID 5095724) is ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CC)sc2c1.
What is the InChIKey of ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is OGBPSNPLOZKQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-11(16)15-13-14-9-6-5-8(7-10(9)19-13)12(17)18-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5095724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).