4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid

C13H13N3O5S2 — CID 5315

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IUPAC4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeySKVLYVHULOWXTD-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.75
Rot. Bonds7

About 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid

4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid (PubChem CID 5315) has the molecular formula C13H13N3O5S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid
PubChem CID5315
Molecular FormulaC13H13N3O5S2
Molecular Weight355.40 g/mol
Exact Mass355.03
IUPAC Name4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeySKVLYVHULOWXTD-UHFFFAOYSA-N
XLogP1.75
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid (CID 5315) is 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid?
The InChIKey is SKVLYVHULOWXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid?
4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid has a molecular weight of 355.40 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid is sourced from PubChem (CID 5315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).