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

C22H18ClF3N4O3S — CID 58530524

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

(5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58530524) has the molecular formula C22H18ClF3N4O3S and a molecular weight of 510.93 g/mol. Its IUPAC name is (5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530524
• Molecular Formula: C22H18ClF3N4O3S
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.07
• IUPAC Name: (5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: N[C@@H](CO)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C22H18ClF3N4O3S/c23-15-3-2-13(17(7-15)22(24,25)26)9-30-18-4-1-12(5-14(18)8-28-30)6-19-20(32)29(21(33)34-19)10-16(27)11-31/h1-8,16,31H,9-11,27H2/b19-6-/t16-/m1/s1
• InChIKey: XOTOICAXGUZLGR-RZPABEQDSA-N
• XLogP: 4.11
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58530524) is (5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is N[C@@H](CO)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

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

The InChIKey is XOTOICAXGUZLGR-RZPABEQDSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3S/c23-15-3-2-13(17(7-15)22(24,25)26)9-30-18-4-1-12(5-14(18)8-28-30)6-19-20(32)29(21(33)34-19)10-16(27)11-31/h1-8,16,31H,9-11,27H2/b19-6-/t16-/m1/s1.

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

(5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 510.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2R)-2-amino-3-hydroxypropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).