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

C13H11N3O5S2 — CID 5368724

IUPAC(E)-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-AATRIKPKSA-N
MW353.38 g/mol
LogP1.52
Rot. Bonds6

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

(E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid (PubChem CID 5368724) has the molecular formula C13H11N3O5S2 and a molecular weight of 353.38 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid
PubChem CID5368724
Molecular FormulaC13H11N3O5S2
Molecular Weight353.38 g/mol
Exact Mass353.01
IUPAC Name(E)-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-AATRIKPKSA-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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Related Compounds

Succinylsulfathiazole
CID 5315
Acetylsulfathiazole
CID 67183
2-Chloro-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}acetamide
CID 721139
2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 1010637
2,2-dimethyl-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}propanamide
CID 503707
2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 3148020
N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}butanamide
CID 903095
Maleylsulfathiazole
CID 5357229
3-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 784406
Butyl [4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamate
CID 1562731
2,2,2-trifluoro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 998002
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 694919

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid (CID 5368724) is (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
The canonical SMILES for (E)-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 (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
The InChIKey is ALXRUJOUFGNSHT-AATRIKPKSA-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 (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid?
(E)-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 (E)-4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]but-2-enoic acid is sourced from PubChem (CID 5368724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).