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

C25H22ClF3N4O2S — CID 54674253

IUPAC(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CCC[C@H]1CN1C(=O)S/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H22ClF3N4O2S/c1-31-8-2-3-19(31)14-32-23(34)22(36-24(32)35)10-15-4-7-21-17(9-15)12-30-33(21)13-16-5-6-18(26)11-20(16)25(27,28)29/h4-7,9-12,19H,2-3,8,13-14H2,1H3/b22-10+/t19-/m0/s1
InChIKeyTVPYNKUUVCOTPS-IBUCALKDSA-N
MW534.99 g/mol
LogP5.89
Rot. Bonds5

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

(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 54674253) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID54674253
Molecular FormulaC25H22ClF3N4O2S
Molecular Weight534.99 g/mol
Exact Mass534.11
IUPAC Name(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CCC[C@H]1CN1C(=O)S/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H22ClF3N4O2S/c1-31-8-2-3-19(31)14-32-23(34)22(36-24(32)35)10-15-4-7-21-17(9-15)12-30-33(21)13-16-5-6-18(26)11-20(16)25(27,28)29/h4-7,9-12,19H,2-3,8,13-14H2,1H3/b22-10+/t19-/m0/s1
InChIKeyTVPYNKUUVCOTPS-IBUCALKDSA-N
XLogP5.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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 (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 54674253) is (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is CN1CCC[C@H]1CN1C(=O)S/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is TVPYNKUUVCOTPS-IBUCALKDSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c1-31-8-2-3-19(31)14-32-23(34)22(36-24(32)35)10-15-4-7-21-17(9-15)12-30-33(21)13-16-5-6-18(26)11-20(16)25(27,28)29/h4-7,9-12,19H,2-3,8,13-14H2,1H3/b22-10+/t19-/m0/s1.
What are the key properties of (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 534.99 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54674253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).