5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid

C27H20ClF3N4O7S2 — CID 58530772

About 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid

5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid (PubChem CID 58530772) has the molecular formula C27H20ClF3N4O7S2 and a molecular weight of 669.06 g/mol. Its IUPAC name is 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid
• PubChem CID: 58530772
• Molecular Formula: C27H20ClF3N4O7S2
• Molecular Weight: 669.06 g/mol
• Exact Mass: 668.04
• IUPAC Name: 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid
• SMILES: Cc1cc(C(=O)O)oc1S(=O)(=O)NCCN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C27H20ClF3N4O7S2/c1-14-8-21(24(37)38)42-25(14)44(40,41)33-6-7-34-23(36)22(43-26(34)39)10-15-2-5-20-17(9-15)12-32-35(20)13-16-3-4-18(28)11-19(16)27(29,30)31/h2-5,8-12,33H,6-7,13H2,1H3,(H,37,38)/b22-10-
• InChIKey: CEHRPKPAAWDHEL-YVNNLAQVSA-N
• XLogP: 5.37
• TPSA: 151.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.06
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid?

The IUPAC name of 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid (CID 58530772) is 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid.

What is the SMILES notation for 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid?

The canonical SMILES for 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid is Cc1cc(C(=O)O)oc1S(=O)(=O)NCCN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid?

The InChIKey is CEHRPKPAAWDHEL-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H20ClF3N4O7S2/c1-14-8-21(24(37)38)42-25(14)44(40,41)33-6-7-34-23(36)22(43-26(34)39)10-15-2-5-20-17(9-15)12-32-35(20)13-16-3-4-18(28)11-19(16)27(29,30)31/h2-5,8-12,33H,6-7,13H2,1H3,(H,37,38)/b22-10-.

What are the key properties of 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid?

5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid has a molecular weight of 669.06 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylsulfamoyl]-4-methylfuran-2-carboxylic acid is sourced from PubChem (CID 58530772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).