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

C27H17ClF3N3O4S — CID 58530477

IUPAC3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C27H17ClF3N3O4S/c28-20-6-5-18(21(11-20)27(29,30)31)14-34-22-7-4-15(8-19(22)12-32-34)10-23-24(35)33(26(38)39-23)13-16-2-1-3-17(9-16)25(36)37/h1-12H,13-14H2,(H,36,37)/b23-10-
InChIKeyMKIRWQXSXUNBTN-RMORIDSASA-N
MW571.96 g/mol
LogP6.69
Rot. Bonds6

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

3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 58530477) has the molecular formula C27H17ClF3N3O4S and a molecular weight of 571.96 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID58530477
Molecular FormulaC27H17ClF3N3O4S
Molecular Weight571.96 g/mol
Exact Mass571.06
IUPAC Name3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C27H17ClF3N3O4S/c28-20-6-5-18(21(11-20)27(29,30)31)14-34-22-7-4-15(8-19(22)12-32-34)10-23-24(35)33(26(38)39-23)13-16-2-1-3-17(9-16)25(36)37/h1-12H,13-14H2,(H,36,37)/b23-10-
InChIKeyMKIRWQXSXUNBTN-RMORIDSASA-N
XLogP6.69
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.96
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 58530477) is 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is MKIRWQXSXUNBTN-RMORIDSASA-N. The full InChI is InChI=1S/C27H17ClF3N3O4S/c28-20-6-5-18(21(11-20)27(29,30)31)14-34-22-7-4-15(8-19(22)12-32-34)10-23-24(35)33(26(38)39-23)13-16-2-1-3-17(9-16)25(36)37/h1-12H,13-14H2,(H,36,37)/b23-10-.
What are the key properties of 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 571.96 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 58530477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).