(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione

C27H29ClF3N5O2S — CID 88874430

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 88874430) has the molecular formula C27H29ClF3N5O2S and a molecular weight of 580.08 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 88874430
• Molecular Formula: C27H29ClF3N5O2S
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.17
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCNCCN(C)CCN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C27H29ClF3N5O2S/c1-3-8-32-9-10-34(2)11-12-35-25(37)24(39-26(35)38)14-18-4-7-23-20(13-18)16-33-36(23)17-19-5-6-21(28)15-22(19)27(29,30)31/h4-7,13-16,32H,3,8-12,17H2,1-2H3/b24-14-
• InChIKey: UNJGZZSXYWSANB-OYKKKHCWSA-N
• XLogP: 5.72
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione (CID 88874430) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione is CCCNCCN(C)CCN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is UNJGZZSXYWSANB-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H29ClF3N5O2S/c1-3-8-32-9-10-34(2)11-12-35-25(37)24(39-26(35)38)14-18-4-7-23-20(13-18)16-33-36(23)17-19-5-6-21(28)15-22(19)27(29,30)31/h4-7,13-16,32H,3,8-12,17H2,1-2H3/b24-14-.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 580.08 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88874430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).