methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C19H18N2O5S2 — CID 41145905

IUPACmethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3ccc(C(=O)OC)cc3s2)cc1
InChIInChI=1S/C19H18N2O5S2/c1-3-28(24,25)14-7-4-12(5-8-14)10-17(22)21-19-20-15-9-6-13(18(23)26-2)11-16(15)27-19/h4-9,11H,3,10H2,1-2H3,(H,20,21,22)
InChIKeyHIRVEZXQZCEPMX-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.06
Rot. Bonds6

About methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 41145905) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID41145905
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Namemethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3ccc(C(=O)OC)cc3s2)cc1
InChIInChI=1S/C19H18N2O5S2/c1-3-28(24,25)14-7-4-12(5-8-14)10-17(22)21-19-20-15-9-6-13(18(23)26-2)11-16(15)27-19/h4-9,11H,3,10H2,1-2H3,(H,20,21,22)
InChIKeyHIRVEZXQZCEPMX-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741
ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41321816
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
ethyl 2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151824
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
N-(6-propan-2-yl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838062
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 18587080
2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
CID 175425282

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 41145905) is methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3ccc(C(=O)OC)cc3s2)cc1.
What is the InChIKey of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HIRVEZXQZCEPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-3-28(24,25)14-7-4-12(5-8-14)10-17(22)21-19-20-15-9-6-13(18(23)26-2)11-16(15)27-19/h4-9,11H,3,10H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41145905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).