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

C24H22ClF3N4O2S — CID 76814456

IUPAC3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)C(N)CN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H22ClF3N4O2S/c1-13(2)19(29)12-31-22(33)21(35-23(31)34)8-14-3-6-20-16(7-14)10-30-32(20)11-15-4-5-17(25)9-18(15)24(26,27)28/h3-10,13,19H,11-12,29H2,1-2H3
InChIKeyASOUHFFKKZMHID-UHFFFAOYSA-N
MW522.98 g/mol
LogP5.78
Rot. Bonds6

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

3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814456) has the molecular formula C24H22ClF3N4O2S and a molecular weight of 522.98 g/mol. Its IUPAC name is 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76814456
Molecular FormulaC24H22ClF3N4O2S
Molecular Weight522.98 g/mol
Exact Mass522.11
IUPAC Name3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)C(N)CN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H22ClF3N4O2S/c1-13(2)19(29)12-31-22(33)21(35-23(31)34)8-14-3-6-20-16(7-14)10-30-32(20)11-15-4-5-17(25)9-18(15)24(26,27)28/h3-10,13,19H,11-12,29H2,1-2H3
InChIKeyASOUHFFKKZMHID-UHFFFAOYSA-N
XLogP5.78
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.78
H-Bond Donors ≤ 51
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 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814456) is 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)C(N)CN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ASOUHFFKKZMHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2S/c1-13(2)19(29)12-31-22(33)21(35-23(31)34)8-14-3-6-20-16(7-14)10-30-32(20)11-15-4-5-17(25)9-18(15)24(26,27)28/h3-10,13,19H,11-12,29H2,1-2H3.
What are the key properties of 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 522.98 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-methylbutyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).