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

C16H20N2O3S — CID 108739160

IUPACethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(CC)CC)sc2c1
InChIInChI=1S/C16H20N2O3S/c1-4-10(5-2)14(19)18-16-17-12-8-7-11(9-13(12)22-16)15(20)21-6-3/h7-10H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyUFPPUXSBCYRYRC-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.85
Rot. Bonds6

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

ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 108739160) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID108739160
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(CC)CC)sc2c1
InChIInChI=1S/C16H20N2O3S/c1-4-10(5-2)14(19)18-16-17-12-8-7-11(9-13(12)22-16)15(20)21-6-3/h7-10H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyUFPPUXSBCYRYRC-UHFFFAOYSA-N
XLogP3.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739169
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
CID 136685910
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate (CID 108739160) is ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C(CC)CC)sc2c1.
What is the InChIKey of ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is UFPPUXSBCYRYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-10(5-2)14(19)18-16-17-12-8-7-11(9-13(12)22-16)15(20)21-6-3/h7-10H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).