3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H25F3N4O3S — CID 76814537

IUPAC3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cn2ncc3cc(C=C4SC(=O)N(CCCN(C)C)C4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3S/c1-30(2)9-4-10-31-23(33)22(36-24(31)34)12-16-5-8-21-18(11-16)14-29-32(21)15-17-6-7-19(35-3)13-20(17)25(26,27)28/h5-8,11-14H,4,9-10,15H2,1-3H3
InChIKeyOFGIWZOVPMWKIZ-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.10
Rot. Bonds8

About 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814537) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76814537
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Name3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cn2ncc3cc(C=C4SC(=O)N(CCCN(C)C)C4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3S/c1-30(2)9-4-10-31-23(33)22(36-24(31)34)12-16-5-8-21-18(11-16)14-29-32(21)15-17-6-7-19(35-3)13-20(17)25(26,27)28/h5-8,11-14H,4,9-10,15H2,1-3H3
InChIKeyOFGIWZOVPMWKIZ-UHFFFAOYSA-N
XLogP5.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.10
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 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814537) is 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(Cn2ncc3cc(C=C4SC(=O)N(CCCN(C)C)C4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OFGIWZOVPMWKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-30(2)9-4-10-31-23(33)22(36-24(31)34)12-16-5-8-21-18(11-16)14-29-32(21)15-17-6-7-19(35-3)13-20(17)25(26,27)28/h5-8,11-14H,4,9-10,15H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 518.56 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).