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

C24H20ClF3N4O3S — CID 58530952

IUPAC(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCNCC1O
InChIInChI=1S/C24H20ClF3N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/b21-8-
InChIKeyURMBCLYWOMRBAV-WNFQYIGGSA-N
MW536.96 g/mol
LogP4.52
Rot. Bonds4

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530952) has the molecular formula C24H20ClF3N4O3S and a molecular weight of 536.96 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione
PubChem CID58530952
Molecular FormulaC24H20ClF3N4O3S
Molecular Weight536.96 g/mol
Exact Mass536.09
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCNCC1O
InChIInChI=1S/C24H20ClF3N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/b21-8-
InChIKeyURMBCLYWOMRBAV-WNFQYIGGSA-N
XLogP4.52
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.96
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione (CID 58530952) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCNCC1O.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione?
The InChIKey is URMBCLYWOMRBAV-WNFQYIGGSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/b21-8-.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione has a molecular weight of 536.96 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(3-hydroxypiperidin-4-yl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).