4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C24H16N4O8S4 — CID 78298711

IUPAC4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C(=C2SC(=S)N(CC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H16N4O8S4/c29-15(25-13-5-1-11(2-6-13)21(33)34)9-27-19(31)17(39-23(27)37)18-20(32)28(24(38)40-18)10-16(30)26-14-7-3-12(4-8-14)22(35)36/h1-8H,9-10H2,(H,25,29)(H,26,30)(H,33,34)(H,35,36)
InChIKeyYQVZUDNXFIOEIP-UHFFFAOYSA-N
MW616.68 g/mol
LogP2.59
Rot. Bonds8

About 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 78298711) has the molecular formula C24H16N4O8S4 and a molecular weight of 616.68 g/mol. Its IUPAC name is 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID78298711
Molecular FormulaC24H16N4O8S4
Molecular Weight616.68 g/mol
Exact Mass615.99
IUPAC Name4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C(=C2SC(=S)N(CC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H16N4O8S4/c29-15(25-13-5-1-11(2-6-13)21(33)34)9-27-19(31)17(39-23(27)37)18-20(32)28(24(38)40-18)10-16(30)26-14-7-3-12(4-8-14)22(35)36/h1-8H,9-10H2,(H,25,29)(H,26,30)(H,33,34)(H,35,36)
InChIKeyYQVZUDNXFIOEIP-UHFFFAOYSA-N
XLogP2.59
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.68
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 78298711) is 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)C(=C2SC(=S)N(CC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is YQVZUDNXFIOEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O8S4/c29-15(25-13-5-1-11(2-6-13)21(33)34)9-27-19(31)17(39-23(27)37)18-20(32)28(24(38)40-18)10-16(30)26-14-7-3-12(4-8-14)22(35)36/h1-8H,9-10H2,(H,25,29)(H,26,30)(H,33,34)(H,35,36).
What are the key properties of 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 616.68 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 78298711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).