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

C26H22F6N4O2S — CID 58530407

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1CCN1CCCC1
InChIInChI=1S/C26H22F6N4O2S/c27-25(28,29)19-5-4-17(20(13-19)26(30,31)32)15-36-21-6-3-16(11-18(21)14-33-36)12-22-23(37)35(24(38)39-22)10-9-34-7-1-2-8-34/h3-6,11-14H,1-2,7-10,15H2/b22-12-
InChIKeyDOVWGXRBVVYXRN-UUYOSTAYSA-N
MW568.54 g/mol
LogP6.25
Rot. Bonds6

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530407) has the molecular formula C26H22F6N4O2S and a molecular weight of 568.54 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID58530407
Molecular FormulaC26H22F6N4O2S
Molecular Weight568.54 g/mol
Exact Mass568.14
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1CCN1CCCC1
InChIInChI=1S/C26H22F6N4O2S/c27-25(28,29)19-5-4-17(20(13-19)26(30,31)32)15-36-21-6-3-16(11-18(21)14-33-36)12-22-23(37)35(24(38)39-22)10-9-34-7-1-2-8-34/h3-6,11-14H,1-2,7-10,15H2/b22-12-
InChIKeyDOVWGXRBVVYXRN-UUYOSTAYSA-N
XLogP6.25
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 56.25
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-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 58530407) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1CCN1CCCC1.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is DOVWGXRBVVYXRN-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H22F6N4O2S/c27-25(28,29)19-5-4-17(20(13-19)26(30,31)32)15-36-21-6-3-16(11-18(21)14-33-36)12-22-23(37)35(24(38)39-22)10-9-34-7-1-2-8-34/h3-6,11-14H,1-2,7-10,15H2/b22-12-.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 568.54 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).