methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate

C21H18N2O6S2 — CID 3668243

IUPACmethyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H18N2O6S2/c1-28-20(27)14-7-8-15-17(9-14)31-21(22-15)23-18(25)11-30-12-19(26)29-10-16(24)13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,22,23,25)
InChIKeyZZOOPUKAVKKTKA-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.18
Rot. Bonds9

About methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 3668243) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID3668243
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC Namemethyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H18N2O6S2/c1-28-20(27)14-7-8-15-17(9-14)31-21(22-15)23-18(25)11-30-12-19(26)29-10-16(24)13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,22,23,25)
InChIKeyZZOOPUKAVKKTKA-UHFFFAOYSA-N
XLogP3.18
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 3668243) is methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1.
What is the InChIKey of methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZZOOPUKAVKKTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-28-20(27)14-7-8-15-17(9-14)31-21(22-15)23-18(25)11-30-12-19(26)29-10-16(24)13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,22,23,25).
What are the key properties of methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-oxo-2-phenacyloxyethyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3668243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).