ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate

C20H22N2O5S2 — CID 100736746

IUPACethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(=O)OCC)ccc3C)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-4-10-22-17-9-8-15(12-18(17)28-20(22)24)29(25,26)21-16-11-14(7-6-13(16)3)19(23)27-5-2/h6-9,11-12,21H,4-5,10H2,1-3H3
InChIKeyWGQCTBXDEBXQSE-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.76
Rot. Bonds7

About ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate

ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate (PubChem CID 100736746) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
PubChem CID100736746
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Nameethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(=O)OCC)ccc3C)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-4-10-22-17-9-8-15(12-18(17)28-20(22)24)29(25,26)21-16-11-14(7-6-13(16)3)19(23)27-5-2/h6-9,11-12,21H,4-5,10H2,1-3H3
InChIKeyWGQCTBXDEBXQSE-UHFFFAOYSA-N
XLogP3.76
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100718289
ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate
CID 100741821
ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100737251
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297
N-(4-fluoro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075152
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
2-oxo-N-(2-propan-2-yloxyphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738641
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107
N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736426
2-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 100735863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate (CID 100736746) is ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate is CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(=O)OCC)ccc3C)ccc21.
What is the InChIKey of ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The InChIKey is WGQCTBXDEBXQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-4-10-22-17-9-8-15(12-18(17)28-20(22)24)29(25,26)21-16-11-14(7-6-13(16)3)19(23)27-5-2/h6-9,11-12,21H,4-5,10H2,1-3H3.
What are the key properties of ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate has a molecular weight of 434.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 100736746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).