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

C26H25F3N4O4S — CID 58530931

IUPAC(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CCOCC5)C4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O4S/c1-36-20-4-3-18(21(14-20)26(27,28)29)16-33-22-5-2-17(12-19(22)15-30-33)13-23-24(34)32(25(35)38-23)7-6-31-8-10-37-11-9-31/h2-5,12-15H,6-11,16H2,1H3/b23-13-
InChIKeyDXPMKZCKSAWGQG-QRVIBDJDSA-N
MW546.57 g/mol
LogP4.48
Rot. Bonds7

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

(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530931) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID58530931
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CCOCC5)C4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O4S/c1-36-20-4-3-18(21(14-20)26(27,28)29)16-33-22-5-2-17(12-19(22)15-30-33)13-23-24(34)32(25(35)38-23)7-6-31-8-10-37-11-9-31/h2-5,12-15H,6-11,16H2,1H3/b23-13-
InChIKeyDXPMKZCKSAWGQG-QRVIBDJDSA-N
XLogP4.48
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (CID 58530931) is (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CCOCC5)C4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is DXPMKZCKSAWGQG-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-36-20-4-3-18(21(14-20)26(27,28)29)16-33-22-5-2-17(12-19(22)15-30-33)13-23-24(34)32(25(35)38-23)7-6-31-8-10-37-11-9-31/h2-5,12-15H,6-11,16H2,1H3/b23-13-.
What are the key properties of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 546.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).