5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

C16H9NO6S2 — CID 6210283

About 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 6210283) has the molecular formula C16H9NO6S2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 6210283
• Molecular Formula: C16H9NO6S2
• Molecular Weight: 375.38 g/mol
• Exact Mass: 374.99
• IUPAC Name: 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: O=C1NC(=S)S/C1=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1
• InChI: InChI=1S/C16H9NO6S2/c18-13-12(25-16(24)17-13)6-10-1-2-11(23-10)7-3-8(14(19)20)5-9(4-7)15(21)22/h1-6H,(H,19,20)(H,21,22)(H,17,18,24)/b12-6-
• InChIKey: HQZOBEXIKAKIJV-SDQBBNPISA-N
• XLogP: 2.83
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.38
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 6210283) is 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is O=C1NC(=S)S/C1=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1.

What is the InChIKey of 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is HQZOBEXIKAKIJV-SDQBBNPISA-N. The full InChI is InChI=1S/C16H9NO6S2/c18-13-12(25-16(24)17-13)6-10-1-2-11(23-10)7-3-8(14(19)20)5-9(4-7)15(21)22/h1-6H,(H,19,20)(H,21,22)(H,17,18,24)/b12-6-.

What are the key properties of 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 6210283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).