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

C24H20ClF3N4O2S — CID 58530409

IUPAC(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCNCC1
InChIInChI=1S/C24H20ClF3N4O2S/c25-17-3-2-15(19(11-17)24(26,27)28)13-31-20-4-1-14(9-16(20)12-30-31)10-21-22(33)32(23(34)35-21)18-5-7-29-8-6-18/h1-4,9-12,18,29H,5-8,13H2/b21-10-
InChIKeyCEFMOOCZJXSTBL-FBHDLOMBSA-N
MW520.96 g/mol
LogP5.55
Rot. Bonds4

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione (PubChem CID 58530409) has the molecular formula C24H20ClF3N4O2S and a molecular weight of 520.96 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-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-piperidin-4-yl-1,3-thiazolidine-2,4-dione
PubChem CID58530409
Molecular FormulaC24H20ClF3N4O2S
Molecular Weight520.96 g/mol
Exact Mass520.09
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCNCC1
InChIInChI=1S/C24H20ClF3N4O2S/c25-17-3-2-15(19(11-17)24(26,27)28)13-31-20-4-1-14(9-16(20)12-30-31)10-21-22(33)32(23(34)35-21)18-5-7-29-8-6-18/h1-4,9-12,18,29H,5-8,13H2/b21-10-
InChIKeyCEFMOOCZJXSTBL-FBHDLOMBSA-N
XLogP5.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 55.55
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-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-piperidin-4-yl-1,3-thiazolidine-2,4-dione (CID 58530409) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-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-piperidin-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-piperidin-4-yl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCNCC1.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is CEFMOOCZJXSTBL-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2S/c25-17-3-2-15(19(11-17)24(26,27)28)13-31-20-4-1-14(9-16(20)12-30-31)10-21-22(33)32(23(34)35-21)18-5-7-29-8-6-18/h1-4,9-12,18,29H,5-8,13H2/b21-10-.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 520.96 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-piperidin-4-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).