methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate

C14H16N2O3S — CID 4230575

IUPACmethyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-3-4-5-12(17)16-14-15-10-7-6-9(13(18)19-2)8-11(10)20-14/h6-8H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyFEQFXWHNDZIOAD-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.21
Rot. Bonds5

About methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate

methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 4230575) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID4230575
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-3-4-5-12(17)16-14-15-10-7-6-9(13(18)19-2)8-11(10)20-14/h6-8H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyFEQFXWHNDZIOAD-UHFFFAOYSA-N
XLogP3.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate (CID 4230575) is methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate is CCCCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1.
What is the InChIKey of methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is FEQFXWHNDZIOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-4-5-12(17)16-14-15-10-7-6-9(13(18)19-2)8-11(10)20-14/h6-8H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4230575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).