ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C20H20N2O5S2 — CID 41147982

IUPACethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)sc2c1
InChIInChI=1S/C20H20N2O5S2/c1-4-27-19(24)14-8-9-16-17(11-14)28-20(21-16)22-18(23)13-6-5-7-15(10-13)29(25,26)12(2)3/h5-12H,4H2,1-3H3,(H,21,22,23)
InChIKeyHWHHDBNBTLJNAW-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.91
Rot. Bonds6

About ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 41147982) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID41147982
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Nameethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)sc2c1
InChIInChI=1S/C20H20N2O5S2/c1-4-27-19(24)14-8-9-16-17(11-14)28-20(21-16)22-18(23)13-6-5-7-15(10-13)29(25,26)12(2)3/h5-12H,4H2,1-3H3,(H,21,22,23)
InChIKeyHWHHDBNBTLJNAW-UHFFFAOYSA-N
XLogP3.91
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739212
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 41147982) is ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)sc2c1.
What is the InChIKey of ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HWHHDBNBTLJNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-4-27-19(24)14-8-9-16-17(11-14)28-20(21-16)22-18(23)13-6-5-7-15(10-13)29(25,26)12(2)3/h5-12H,4H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41147982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).