(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C24H21ClF3N5O2S — CID 58530767

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530767) has the molecular formula C24H21ClF3N5O2S and a molecular weight of 535.98 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530767
• Molecular Formula: C24H21ClF3N5O2S
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.11
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc3c(c2)nnn3Cc2ccc(Cl)cc2C(F)(F)F)C(=O)N1CCN1CCCC1
• InChI: InChI=1S/C24H21ClF3N5O2S/c25-17-5-4-16(18(13-17)24(26,27)28)14-33-20-6-3-15(11-19(20)29-30-33)12-21-22(34)32(23(35)36-21)10-9-31-7-1-2-8-31/h3-6,11-13H,1-2,7-10,14H2/b21-12-
• InChIKey: YTRSFSJJXKWPHJ-MTJSOVHGSA-N
• XLogP: 5.28
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	5.28
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 58530767) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(c2)nnn3Cc2ccc(Cl)cc2C(F)(F)F)C(=O)N1CCN1CCCC1.

What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is YTRSFSJJXKWPHJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2S/c25-17-5-4-16(18(13-17)24(26,27)28)14-33-20-6-3-15(11-19(20)29-30-33)12-21-22(34)32(23(35)36-21)10-9-31-7-1-2-8-31/h3-6,11-13H,1-2,7-10,14H2/b21-12-.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 535.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 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]benzotriazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).