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

C23H15ClF3N3O4S — CID 58530486

IUPAC(E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H15ClF3N3O4S/c24-16-5-4-14(17(10-16)23(25,26)27)12-30-18-6-3-13(8-15(18)11-28-30)9-19-21(33)29(22(34)35-19)7-1-2-20(31)32/h1-6,8-11H,7,12H2,(H,31,32)/b2-1+,19-9-
InChIKeyHFMZJMFRPPKIGK-LCUBDLGASA-N
MW521.90 g/mol
LogP5.43
Rot. Bonds6

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

(E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid (PubChem CID 58530486) has the molecular formula C23H15ClF3N3O4S and a molecular weight of 521.90 g/mol. Its IUPAC name is (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid
PubChem CID58530486
Molecular FormulaC23H15ClF3N3O4S
Molecular Weight521.90 g/mol
Exact Mass521.04
IUPAC Name(E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H15ClF3N3O4S/c24-16-5-4-14(17(10-16)23(25,26)27)12-30-18-6-3-13(8-15(18)11-28-30)9-19-21(33)29(22(34)35-19)7-1-2-20(31)32/h1-6,8-11H,7,12H2,(H,31,32)/b2-1+,19-9-
InChIKeyHFMZJMFRPPKIGK-LCUBDLGASA-N
XLogP5.43
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 55.43
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 (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid (CID 58530486) is (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid is O=C(O)/C=C/CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid?
The InChIKey is HFMZJMFRPPKIGK-LCUBDLGASA-N. The full InChI is InChI=1S/C23H15ClF3N3O4S/c24-16-5-4-14(17(10-16)23(25,26)27)12-30-18-6-3-13(8-15(18)11-28-30)9-19-21(33)29(22(34)35-19)7-1-2-20(31)32/h1-6,8-11H,7,12H2,(H,31,32)/b2-1+,19-9-.
What are the key properties of (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid?
(E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid has a molecular weight of 521.90 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]but-2-enoic acid is sourced from PubChem (CID 58530486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).