5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one

C23H19ClF3N5O2S — CID 137098355

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one (PubChem CID 137098355) has the molecular formula C23H19ClF3N5O2S and a molecular weight of 521.95 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one
• PubChem CID: 137098355
• Molecular Formula: C23H19ClF3N5O2S
• Molecular Weight: 521.95 g/mol
• Exact Mass: 521.09
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\[C@@H]2CNC[C@H]2O)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C23H19ClF3N5O2S/c24-15-3-2-13(16(7-15)23(25,26)27)11-32-18-4-1-12(5-14(18)8-29-32)6-20-21(34)31-22(35-20)30-17-9-28-10-19(17)33/h1-8,17,19,28,33H,9-11H2,(H,30,31,34)/t17-,19-/m1/s1
• InChIKey: QRXJEENGCMIEEY-IEBWSBKVSA-N
• XLogP: 3.65
• TPSA: 91.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.95
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one (CID 137098355) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N\[C@@H]2CNC[C@H]2O)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one?

The InChIKey is QRXJEENGCMIEEY-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2S/c24-15-3-2-13(16(7-15)23(25,26)27)11-32-18-4-1-12(5-14(18)8-29-32)6-20-21(34)31-22(35-20)30-17-9-28-10-19(17)33/h1-8,17,19,28,33H,9-11H2,(H,30,31,34)/t17-,19-/m1/s1.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 521.95 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137098355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).