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

C25H22ClF3N4O2S — CID 58530888

IUPAC(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione
SMILESCN1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C25H22ClF3N4O2S/c1-31-8-6-19(7-9-31)33-23(34)22(36-24(33)35)11-15-2-5-21-17(10-15)13-30-32(21)14-16-3-4-18(26)12-20(16)25(27,28)29/h2-5,10-13,19H,6-9,14H2,1H3/b22-11-
InChIKeyAUBURUGPSNXIHB-JJFYIABZSA-N
MW534.99 g/mol
LogP5.89
Rot. Bonds4

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530888) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione
PubChem CID58530888
Molecular FormulaC25H22ClF3N4O2S
Molecular Weight534.99 g/mol
Exact Mass534.11
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione
SMILESCN1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C25H22ClF3N4O2S/c1-31-8-6-19(7-9-31)33-23(34)22(36-24(33)35)11-15-2-5-21-17(10-15)13-30-32(21)14-16-3-4-18(26)12-20(16)25(27,28)29/h2-5,10-13,19H,6-9,14H2,1H3/b22-11-
InChIKeyAUBURUGPSNXIHB-JJFYIABZSA-N
XLogP5.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 55.89
H-Bond Donors ≤ 50
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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione (CID 58530888) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione is CN1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione?
The InChIKey is AUBURUGPSNXIHB-JJFYIABZSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c1-31-8-6-19(7-9-31)33-23(34)22(36-24(33)35)11-15-2-5-21-17(10-15)13-30-32(21)14-16-3-4-18(26)12-20(16)25(27,28)29/h2-5,10-13,19H,6-9,14H2,1H3/b22-11-.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione has a molecular weight of 534.99 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 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-(1-methylpiperidin-4-yl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).