(Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid

C13H11N3O5S2 — CID 5357229

IUPAC(Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C13H11N3O5S2/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/h1-8H,(H,14,16)(H,15,17)(H,18,19)/b6-5-
InChIKeyALXRUJOUFGNSHT-WAYWQWQTSA-N
MW353.38 g/mol
LogP1.52
Rot. Bonds6

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

(Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid (PubChem CID 5357229) has the molecular formula C13H11N3O5S2 and a molecular weight of 353.38 g/mol. Its IUPAC name is (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid
PubChem CID5357229
Molecular FormulaC13H11N3O5S2
Molecular Weight353.38 g/mol
Exact Mass353.01
IUPAC Name(Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C13H11N3O5S2/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/h1-8H,(H,14,16)(H,15,17)(H,18,19)/b6-5-
InChIKeyALXRUJOUFGNSHT-WAYWQWQTSA-N
XLogP1.52
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid (CID 5357229) is (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
The InChIKey is ALXRUJOUFGNSHT-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H11N3O5S2/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/h1-8H,(H,14,16)(H,15,17)(H,18,19)/b6-5-.
What are the key properties of (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
(Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid has a molecular weight of 353.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid is sourced from PubChem (CID 5357229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).