3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate

C20H15N2O4S2- — CID 9237115

IUPAC3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N2O4S2/c23-18(24)12-7-13-5-9-15(10-6-13)28(25,26)22-20-21-19-16-4-2-1-3-14(16)8-11-17(19)27-20/h1-6,8-11H,7,12H2,(H,21,22)(H,23,24)/p-1
InChIKeyBIFYVVKJIGEINP-UHFFFAOYSA-M
MW411.48 g/mol
LogP2.93
Rot. Bonds6

About 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate

3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate (PubChem CID 9237115) has the molecular formula C20H15N2O4S2- and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate
PubChem CID9237115
Molecular FormulaC20H15N2O4S2-
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Name3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N2O4S2/c23-18(24)12-7-13-5-9-15(10-6-13)28(25,26)22-20-21-19-16-4-2-1-3-14(16)8-11-17(19)27-20/h1-6,8-11H,7,12H2,(H,21,22)(H,23,24)/p-1
InChIKeyBIFYVVKJIGEINP-UHFFFAOYSA-M
XLogP2.93
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate?
The IUPAC name of 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate (CID 9237115) is 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate?
The canonical SMILES for 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate is O=C([O-])CCc1ccc(S(=O)(=O)Nc2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate?
The InChIKey is BIFYVVKJIGEINP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O4S2/c23-18(24)12-7-13-5-9-15(10-6-13)28(25,26)22-20-21-19-16-4-2-1-3-14(16)8-11-17(19)27-20/h1-6,8-11H,7,12H2,(H,21,22)(H,23,24)/p-1.
What are the key properties of 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate?
3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate has a molecular weight of 411.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 9237115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).