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

C25H22ClF3N4O3S — CID 58530397

IUPAC(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C25H22ClF3N4O3S/c26-19-3-2-17(20(13-19)25(27,28)29)15-33-21-4-1-16(11-18(21)14-30-33)12-22-23(34)32(24(35)37-22)6-5-31-7-9-36-10-8-31/h1-4,11-14H,5-10,15H2/b22-12-
InChIKeyNHDKIHVMWHGCTA-UUYOSTAYSA-N
MW550.99 g/mol
LogP5.13
Rot. Bonds6

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530397) has the molecular formula C25H22ClF3N4O3S and a molecular weight of 550.99 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-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-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID58530397
Molecular FormulaC25H22ClF3N4O3S
Molecular Weight550.99 g/mol
Exact Mass550.11
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C25H22ClF3N4O3S/c26-19-3-2-17(20(13-19)25(27,28)29)15-33-21-4-1-16(11-18(21)14-30-33)12-22-23(34)32(24(35)37-22)6-5-31-7-9-36-10-8-31/h1-4,11-14H,5-10,15H2/b22-12-
InChIKeyNHDKIHVMWHGCTA-UUYOSTAYSA-N
XLogP5.13
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
LogP ≤ 55.13
H-Bond Donors ≤ 50
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-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (CID 58530397) is (5Z)-5-[[1-[[4-chloro-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-chloro-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-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CCOCC1.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is NHDKIHVMWHGCTA-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3S/c26-19-3-2-17(20(13-19)25(27,28)29)15-33-21-4-1-16(11-18(21)14-30-33)12-22-23(34)32(24(35)37-22)6-5-31-7-9-36-10-8-31/h1-4,11-14H,5-10,15H2/b22-12-.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 550.99 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 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-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).