methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate

C21H18N2O6S2 — CID 166331691

IUPACmethyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC(=O)c2cnc(-c3ccc4c(c3)CCO4)s2)c1
InChIInChI=1S/C21H18N2O6S2/c1-28-21(25)16-4-2-3-13(9-16)12-31(26,27)23-19(24)18-11-22-20(30-18)15-5-6-17-14(10-15)7-8-29-17/h2-6,9-11H,7-8,12H2,1H3,(H,23,24)
InChIKeyMNLBOVZEQHNFFJ-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate

methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate (PubChem CID 166331691) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate
PubChem CID166331691
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC Namemethyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC(=O)c2cnc(-c3ccc4c(c3)CCO4)s2)c1
InChIInChI=1S/C21H18N2O6S2/c1-28-21(25)16-4-2-3-13(9-16)12-31(26,27)23-19(24)18-11-22-20(30-18)15-5-6-17-14(10-15)7-8-29-17/h2-6,9-11H,7-8,12H2,1H3,(H,23,24)
InChIKeyMNLBOVZEQHNFFJ-UHFFFAOYSA-N
XLogP2.79
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate with MolForge

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Related Compounds

methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 110693467
methyl 3-[5-[(1-benzylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]benzoate
CID 142738884
methyl 4-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]ethyl]benzoate
CID 51075520
N-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 61281176
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 62653372
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147111383
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone
CID 126770186
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
CID 55102198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate (CID 166331691) is methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)NC(=O)c2cnc(-c3ccc4c(c3)CCO4)s2)c1.
What is the InChIKey of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate?
The InChIKey is MNLBOVZEQHNFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-28-21(25)16-4-2-3-13(9-16)12-31(26,27)23-19(24)18-11-22-20(30-18)15-5-6-17-14(10-15)7-8-29-17/h2-6,9-11H,7-8,12H2,1H3,(H,23,24).
What are the key properties of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate?
methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate has a molecular weight of 458.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 166331691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).