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

C25H23ClF3N5O5S2 — CID 58530825

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]morpholine-4-sulfonamide

N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]morpholine-4-sulfonamide (PubChem CID 58530825) has the molecular formula C25H23ClF3N5O5S2 and a molecular weight of 630.07 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]morpholine-4-sulfonamide.

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]morpholine-4-sulfonamide
• PubChem CID: 58530825
• Molecular Formula: C25H23ClF3N5O5S2
• Molecular Weight: 630.07 g/mol
• Exact Mass: 629.08
• 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]morpholine-4-sulfonamide
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCNS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C25H23ClF3N5O5S2/c26-19-3-2-17(20(13-19)25(27,28)29)15-34-21-4-1-16(11-18(21)14-30-34)12-22-23(35)33(24(36)40-22)6-5-31-41(37,38)32-7-9-39-10-8-32/h1-4,11-14,31H,5-10,15H2/b22-12-
• InChIKey: HPVDDIYWDSINNB-UUYOSTAYSA-N
• XLogP: 3.96
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.07
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]morpholine-4-sulfonamide?

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]morpholine-4-sulfonamide (CID 58530825) 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]morpholine-4-sulfonamide.

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]morpholine-4-sulfonamide?

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]morpholine-4-sulfonamide is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCNS(=O)(=O)N1CCOCC1.

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]morpholine-4-sulfonamide?

The InChIKey is HPVDDIYWDSINNB-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O5S2/c26-19-3-2-17(20(13-19)25(27,28)29)15-34-21-4-1-16(11-18(21)14-30-34)12-22-23(35)33(24(36)40-22)6-5-31-41(37,38)32-7-9-39-10-8-32/h1-4,11-14,31H,5-10,15H2/b22-12-.

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]morpholine-4-sulfonamide?

N-[2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]morpholine-4-sulfonamide has a molecular weight of 630.07 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]morpholine-4-sulfonamide is sourced from PubChem (CID 58530825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).