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

C19H18N2O6S2 — CID 41321816

IUPACethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C19H18N2O6S2/c1-3-27-18(23)12-4-9-15-16(10-12)28-19(20-15)21-17(22)11-29(24,25)14-7-5-13(26-2)6-8-14/h4-10H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyGZUBZOXXLKJMSY-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.89
Rot. Bonds7

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

ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 41321816) has the molecular formula C19H18N2O6S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID41321816
Molecular FormulaC19H18N2O6S2
Molecular Weight434.50 g/mol
Exact Mass434.06
IUPAC Nameethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C19H18N2O6S2/c1-3-27-18(23)12-4-9-15-16(10-12)28-19(20-15)21-17(22)11-29(24,25)14-7-5-13(26-2)6-8-14/h4-10H,3,11H2,1-2H3,(H,20,21,22)
InChIKeyGZUBZOXXLKJMSY-UHFFFAOYSA-N
XLogP2.89
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
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
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41145905
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
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 41321816) is ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(OC)cc3)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is GZUBZOXXLKJMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S2/c1-3-27-18(23)12-4-9-15-16(10-12)28-19(20-15)21-17(22)11-29(24,25)14-7-5-13(26-2)6-8-14/h4-10H,3,11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41321816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).