ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate

C19H18N2O5S2 — CID 41151414

IUPACethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C19H18N2O5S2/c1-3-26-18(23)13-6-9-15-16(10-13)27-19(20-15)21-17(22)11-28(24,25)14-7-4-12(2)5-8-14/h4-10H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyXLYUYUKWWWDGHD-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 41151414) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID41151414
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Nameethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C19H18N2O5S2/c1-3-26-18(23)13-6-9-15-16(10-13)27-19(20-15)21-17(22)11-28(24,25)14-7-4-12(2)5-8-14/h4-10H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyXLYUYUKWWWDGHD-UHFFFAOYSA-N
XLogP3.19
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41321816
ethyl 2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151824
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400288
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41145905
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
N'-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetohydrazide
CID 7600433
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 41151414) is ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is XLYUYUKWWWDGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-3-26-18(23)13-6-9-15-16(10-13)27-19(20-15)21-17(22)11-28(24,25)14-7-4-12(2)5-8-14/h4-10H,3,11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41151414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).