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

C24H22ClF3N4O3S — CID 123362632

IUPAC5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCNCCCO
InChIInChI=1S/C24H22ClF3N4O3S/c25-18-4-3-16(19(12-18)24(26,27)28)14-32-20-5-2-15(10-17(20)13-30-32)11-21-22(34)31(23(35)36-21)8-7-29-6-1-9-33/h2-5,10-13,29,33H,1,6-9,14H2
InChIKeyIPXLVPCHPBLZGE-UHFFFAOYSA-N
MW538.98 g/mol
LogP4.77
Rot. Bonds9

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123362632) has the molecular formula C24H22ClF3N4O3S and a molecular weight of 538.98 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID123362632
Molecular FormulaC24H22ClF3N4O3S
Molecular Weight538.98 g/mol
Exact Mass538.11
IUPAC Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCNCCCO
InChIInChI=1S/C24H22ClF3N4O3S/c25-18-4-3-16(19(12-18)24(26,27)28)14-32-20-5-2-15(10-17(20)13-30-32)11-21-22(34)31(23(35)36-21)8-7-29-6-1-9-33/h2-5,10-13,29,33H,1,6-9,14H2
InChIKeyIPXLVPCHPBLZGE-UHFFFAOYSA-N
XLogP4.77
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione (CID 123362632) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCNCCCO.
What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IPXLVPCHPBLZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3S/c25-18-4-3-16(19(12-18)24(26,27)28)14-32-20-5-2-15(10-17(20)13-30-32)11-21-22(34)31(23(35)36-21)8-7-29-6-1-9-33/h2-5,10-13,29,33H,1,6-9,14H2.
What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione?
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 538.98 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-(3-hydroxypropylamino)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123362632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).