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

C21H21N3O6S2 — CID 27400288

IUPACethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)CC(=O)Nc3ccc(C)cc3)sc2c1
InChIInChI=1S/C21H21N3O6S2/c1-3-30-20(27)14-6-9-16-17(10-14)31-21(23-16)24-19(26)12-32(28,29)11-18(25)22-15-7-4-13(2)5-8-15/h4-10H,3,11-12H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyUEZPXCIQJOBNJQ-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.77
Rot. Bonds8

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

ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 27400288) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID27400288
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Nameethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)CC(=O)Nc3ccc(C)cc3)sc2c1
InChIInChI=1S/C21H21N3O6S2/c1-3-30-20(27)14-6-9-16-17(10-14)31-21(23-16)24-19(26)12-32(28,29)11-18(25)22-15-7-4-13(2)5-8-15/h4-10H,3,11-12H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyUEZPXCIQJOBNJQ-UHFFFAOYSA-N
XLogP2.77
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
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-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 27400288) is ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CS(=O)(=O)CC(=O)Nc3ccc(C)cc3)sc2c1.
What is the InChIKey of ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UEZPXCIQJOBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-3-30-20(27)14-6-9-16-17(10-14)31-21(23-16)24-19(26)12-32(28,29)11-18(25)22-15-7-4-13(2)5-8-15/h4-10H,3,11-12H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 27400288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).