ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate

C17H16N4O5S — CID 1136492

IUPACethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3ccnn3C)sc2c1
InChIInChI=1S/C17H16N4O5S/c1-3-25-15(23)10-4-5-11-13(8-10)27-17(19-11)20-14(22)9-26-16(24)12-6-7-18-21(12)2/h4-8H,3,9H2,1-2H3,(H,19,20,22)
InChIKeyLUUYCLDFNBXZDD-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.00
Rot. Bonds6

About ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 1136492) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID1136492
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Nameethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3ccnn3C)sc2c1
InChIInChI=1S/C17H16N4O5S/c1-3-25-15(23)10-4-5-11-13(8-10)27-17(19-11)20-14(22)9-26-16(24)12-6-7-18-21(12)2/h4-8H,3,9H2,1-2H3,(H,19,20,22)
InChIKeyLUUYCLDFNBXZDD-UHFFFAOYSA-N
XLogP2.00
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 135439035
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23831474
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
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
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23773542
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 1136492) is ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3ccnn3C)sc2c1.
What is the InChIKey of ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is LUUYCLDFNBXZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-3-25-15(23)10-4-5-11-13(8-10)27-17(19-11)20-14(22)9-26-16(24)12-6-7-18-21(12)2/h4-8H,3,9H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 1136492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).