2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C21H12ClF4N3O4S — CID 58530506

About 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58530506) has the molecular formula C21H12ClF4N3O4S and a molecular weight of 513.86 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 58530506
• Molecular Formula: C21H12ClF4N3O4S
• Molecular Weight: 513.86 g/mol
• Exact Mass: 513.02
• IUPAC Name: 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)S/C(=C\c2ccc3c(c2)c(F)nn3Cc2ccc(Cl)cc2C(F)(F)F)C1=O
• InChI: InChI=1S/C21H12ClF4N3O4S/c22-12-3-2-11(14(7-12)21(24,25)26)8-29-15-4-1-10(5-13(15)18(23)27-29)6-16-19(32)28(9-17(30)31)20(33)34-16/h1-7H,8-9H2,(H,30,31)/b16-6-
• InChIKey: NUQVMEJTCVZQPC-SOFYXZRVSA-N
• XLogP: 5.02
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.86
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 58530506) is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc3c(c2)c(F)nn3Cc2ccc(Cl)cc2C(F)(F)F)C1=O.

What is the InChIKey of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is NUQVMEJTCVZQPC-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H12ClF4N3O4S/c22-12-3-2-11(14(7-12)21(24,25)26)8-29-15-4-1-10(5-13(15)18(23)27-29)6-16-19(32)28(9-17(30)31)20(33)34-16/h1-7H,8-9H2,(H,30,31)/b16-6-.

What are the key properties of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 513.86 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58530506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).