(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide

C16H15BrN4O4S3 — CID 52997283

IUPAC(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide
SMILESBr.N/C(=N\c1ccc(S(N)(=O)=O)cc1)SC1SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H14N4O4S3.BrH/c17-15(19-10-6-8-12(9-7-10)27(18,23)24)25-14-13(21)20(16(22)26-14)11-4-2-1-3-5-11;/h1-9,14H,(H2,17,19)(H2,18,23,24);1H
InChIKeyVEQBKCAHKAIRGP-UHFFFAOYSA-N
MW503.43 g/mol
LogP2.82
Rot. Bonds4

About (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide

(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide (PubChem CID 52997283) has the molecular formula C16H15BrN4O4S3 and a molecular weight of 503.43 g/mol. Its IUPAC name is (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide
PubChem CID52997283
Molecular FormulaC16H15BrN4O4S3
Molecular Weight503.43 g/mol
Exact Mass501.94
IUPAC Name(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide
SMILESBr.N/C(=N\c1ccc(S(N)(=O)=O)cc1)SC1SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H14N4O4S3.BrH/c17-15(19-10-6-8-12(9-7-10)27(18,23)24)25-14-13(21)20(16(22)26-14)11-4-2-1-3-5-11;/h1-9,14H,(H2,17,19)(H2,18,23,24);1H
InChIKeyVEQBKCAHKAIRGP-UHFFFAOYSA-N
XLogP2.82
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide?
The IUPAC name of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide (CID 52997283) is (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide.
What is the SMILES notation for (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide?
The canonical SMILES for (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide is Br.N/C(=N\c1ccc(S(N)(=O)=O)cc1)SC1SC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide?
The InChIKey is VEQBKCAHKAIRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S3.BrH/c17-15(19-10-6-8-12(9-7-10)27(18,23)24)25-14-13(21)20(16(22)26-14)11-4-2-1-3-5-11;/h1-9,14H,(H2,17,19)(H2,18,23,24);1H.
What are the key properties of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide?
(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide has a molecular weight of 503.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide is sourced from PubChem (CID 52997283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).