N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C29H21ClF6N4O4S2 — CID 58530451

About N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58530451) has the molecular formula C29H21ClF6N4O4S2 and a molecular weight of 703.09 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58530451
• Molecular Formula: C29H21ClF6N4O4S2
• Molecular Weight: 703.09 g/mol
• Exact Mass: 702.06
• IUPAC Name: N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
• SMILES: CN(CCN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H21ClF6N4O4S2/c1-38(46(43,44)22-7-4-20(5-8-22)28(31,32)33)10-11-39-26(41)25(45-27(39)42)13-17-2-9-24-19(12-17)15-37-40(24)16-18-3-6-21(30)14-23(18)29(34,35)36/h2-9,12-15H,10-11,16H2,1H3/b25-13-
• InChIKey: IUKFGIKCRHZAID-MXAYSNPKSA-N
• XLogP: 7.13
• TPSA: 92.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.09
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 58530451) is N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(CCN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O)S(=O)(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is IUKFGIKCRHZAID-MXAYSNPKSA-N. The full InChI is InChI=1S/C29H21ClF6N4O4S2/c1-38(46(43,44)22-7-4-20(5-8-22)28(31,32)33)10-11-39-26(41)25(45-27(39)42)13-17-2-9-24-19(12-17)15-37-40(24)16-18-3-6-21(30)14-23(18)29(34,35)36/h2-9,12-15H,10-11,16H2,1H3/b25-13-.

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

N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 703.09 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58530451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).