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

C15H18N2O3S — CID 29246675

IUPACethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CC(C)C)sc2c1
InChIInChI=1S/C15H18N2O3S/c1-4-20-14(19)10-5-6-11-12(8-10)21-15(16-11)17-13(18)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,17,18)
InChIKeyJWBVJEFMTVQGFI-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.46
Rot. Bonds5

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

ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 29246675) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID29246675
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CC(C)C)sc2c1
InChIInChI=1S/C15H18N2O3S/c1-4-20-14(19)10-5-6-11-12(8-10)21-15(16-11)17-13(18)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,17,18)
InChIKeyJWBVJEFMTVQGFI-UHFFFAOYSA-N
XLogP3.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 135439035
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400288
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate (CID 29246675) is ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CC(C)C)sc2c1.
What is the InChIKey of ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is JWBVJEFMTVQGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-20-14(19)10-5-6-11-12(8-10)21-15(16-11)17-13(18)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 29246675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).