4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C111H77ClFN5O23S6 — CID 160806296

About 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 160806296) has the molecular formula C111H77ClFN5O23S6 and a molecular weight of 2095.70 g/mol. Its IUPAC name is 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 160806296
• Molecular Formula: C111H77ClFN5O23S6
• Molecular Weight: 2095.70 g/mol
• Exact Mass: 2093.30
• IUPAC Name: 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: C.C=c1s/c(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n1-c1ccccc1.Cc1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1.O=C(O)c1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)ccc1Cl.O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)o2)cc1.O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C23H17NO5S.C22H13ClFNO5S.C22H15NO4S2.C22H15NO4S.C21H13NO5S.CH4/c1-14-2-4-15(5-3-14)13-24-21(25)20(30-23(24)28)12-18-10-11-19(29-18)16-6-8-17(9-7-16)22(26)27;23-17-7-3-13(9-16(17)21(27)28)18-8-6-15(30-18)10-19-20(26)25(22(29)31-19)11-12-1-4-14(24)5-2-12;24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26;1-14-23(17-5-3-2-4-6-17)21(24)20(28-14)13-18-11-12-19(27-18)15-7-9-16(10-8-15)22(25)26;23-19-18(28-21(26)22(19)15-4-2-1-3-5-15)12-16-10-11-17(27-16)13-6-8-14(9-7-13)20(24)25;/h2-12H,13H2,1H3,(H,26,27);1-10H,11H2,(H,27,28);1-12H,13H2,(H,25,26);2-13H,1H2,(H,25,26);1-12H,(H,24,25);1H4/b20-12-;19-10-;19-12-;20-13-;18-12-
• InChIKey: SDSRDYPRTYDHAZ-DSRDEMEFSA-N
• XLogP: 24.53
• TPSA: 406.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.70
LogP ≤ 5	24.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 160806296) is 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is C.C=c1s/c(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n1-c1ccccc1.Cc1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1.O=C(O)c1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)ccc1Cl.O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)o2)cc1.O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1.

What is the InChIKey of 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is SDSRDYPRTYDHAZ-DSRDEMEFSA-N. The full InChI is InChI=1S/C23H17NO5S.C22H13ClFNO5S.C22H15NO4S2.C22H15NO4S.C21H13NO5S.CH4/c1-14-2-4-15(5-3-14)13-24-21(25)20(30-23(24)28)12-18-10-11-19(29-18)16-6-8-17(9-7-16)22(26)27;23-17-7-3-13(9-16(17)21(27)28)18-8-6-15(30-18)10-19-20(26)25(22(29)31-19)11-12-1-4-14(24)5-2-12;24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26;1-14-23(17-5-3-2-4-6-17)21(24)20(28-14)13-18-11-12-19(27-18)15-7-9-16(10-8-15)22(25)26;23-19-18(28-21(26)22(19)15-4-2-1-3-5-15)12-16-10-11-17(27-16)13-6-8-14(9-7-13)20(24)25;/h2-12H,13H2,1H3,(H,26,27);1-10H,11H2,(H,27,28);1-12H,13H2,(H,25,26);2-13H,1H2,(H,25,26);1-12H,(H,24,25);1H4/b20-12-;19-10-;19-12-;20-13-;18-12-;.

What are the key properties of 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 2095.70 g/mol, XLogP of 24.53, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;2-chloro-5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;methane;4-[5-[(Z)-(2-methylidene-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;4-[5-[(Z)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 160806296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).