ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C25H20N2O5S2 — CID 46381103

IUPACethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2c1C
InChIInChI=1S/C25H20N2O5S2/c1-3-31-25(28)23-15(2)19-14-18(12-13-21(19)32-23)34(29,30)27-17-10-8-16(9-11-17)24-26-20-6-4-5-7-22(20)33-24/h4-14,27H,3H2,1-2H3
InChIKeyOCRZXBWOXINPGG-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.00
Rot. Bonds6

About ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 46381103) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID46381103
Molecular FormulaC25H20N2O5S2
Molecular Weight492.58 g/mol
Exact Mass492.08
IUPAC Nameethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2c1C
InChIInChI=1S/C25H20N2O5S2/c1-3-31-25(28)23-15(2)19-14-18(12-13-21(19)32-23)34(29,30)27-17-10-8-16(9-11-17)24-26-20-6-4-5-7-22(20)33-24/h4-14,27H,3H2,1-2H3
InChIKeyOCRZXBWOXINPGG-UHFFFAOYSA-N
XLogP6.00
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 46381103) is ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2c1C.
What is the InChIKey of ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OCRZXBWOXINPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-3-31-25(28)23-15(2)19-14-18(12-13-21(19)32-23)34(29,30)27-17-10-8-16(9-11-17)24-26-20-6-4-5-7-22(20)33-24/h4-14,27H,3H2,1-2H3.
What are the key properties of ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 46381103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).