4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid

C24H17N3O8S2 — CID 91086832

IUPAC4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cccc(C(=O)NCCSc4cc(C(=O)O)nc(C(=O)O)c4)c3)o2)S1
InChIInChI=1S/C24H17N3O8S2/c28-20(25-6-7-36-15-10-16(22(30)31)26-17(11-15)23(32)33)13-3-1-2-12(8-13)18-5-4-14(35-18)9-19-21(29)27-24(34)37-19/h1-5,8-11H,6-7H2,(H,25,28)(H,30,31)(H,32,33)(H,27,29,34)
InChIKeyANHZFXKOZBVQNV-UHFFFAOYSA-N
MW539.55 g/mol
LogP3.58
Rot. Bonds9

About 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid

4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid (PubChem CID 91086832) has the molecular formula C24H17N3O8S2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid
PubChem CID91086832
Molecular FormulaC24H17N3O8S2
Molecular Weight539.55 g/mol
Exact Mass539.05
IUPAC Name4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cccc(C(=O)NCCSc4cc(C(=O)O)nc(C(=O)O)c4)c3)o2)S1
InChIInChI=1S/C24H17N3O8S2/c28-20(25-6-7-36-15-10-16(22(30)31)26-17(11-15)23(32)33)13-3-1-2-12(8-13)18-5-4-14(35-18)9-19-21(29)27-24(34)37-19/h1-5,8-11H,6-7H2,(H,25,28)(H,30,31)(H,32,33)(H,27,29,34)
InChIKeyANHZFXKOZBVQNV-UHFFFAOYSA-N
XLogP3.58
TPSA175.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid (CID 91086832) is 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid is O=C1NC(=O)C(=Cc2ccc(-c3cccc(C(=O)NCCSc4cc(C(=O)O)nc(C(=O)O)c4)c3)o2)S1.
What is the InChIKey of 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?
The InChIKey is ANHZFXKOZBVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O8S2/c28-20(25-6-7-36-15-10-16(22(30)31)26-17(11-15)23(32)33)13-3-1-2-12(8-13)18-5-4-14(35-18)9-19-21(29)27-24(34)37-19/h1-5,8-11H,6-7H2,(H,25,28)(H,30,31)(H,32,33)(H,27,29,34).
What are the key properties of 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid?
4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid has a molecular weight of 539.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoyl]amino]ethylsulfanyl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 91086832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).