4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

C20H11F3N4O2S — CID 86659687

IUPAC4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Cn2ncc3cc(/C=C4\SC(=O)NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C20H11F3N4O2S/c21-20(22,23)15-6-12(8-24)1-3-13(15)10-27-16-4-2-11(5-14(16)9-25-27)7-17-18(28)26-19(29)30-17/h1-7,9H,10H2,(H,26,28,29)/b17-7-
InChIKeyDFJZPHBVLSKYCB-IDUWFGFVSA-N
MW428.40 g/mol
LogP4.30
Rot. Bonds3

About 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 86659687) has the molecular formula C20H11F3N4O2S and a molecular weight of 428.40 g/mol. Its IUPAC name is 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
PubChem CID86659687
Molecular FormulaC20H11F3N4O2S
Molecular Weight428.40 g/mol
Exact Mass428.06
IUPAC Name4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Cn2ncc3cc(/C=C4\SC(=O)NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C20H11F3N4O2S/c21-20(22,23)15-6-12(8-24)1-3-13(15)10-27-16-4-2-11(5-14(16)9-25-27)7-17-18(28)26-19(29)30-17/h1-7,9H,10H2,(H,26,28,29)/b17-7-
InChIKeyDFJZPHBVLSKYCB-IDUWFGFVSA-N
XLogP4.30
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.30
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 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (CID 86659687) is 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Cn2ncc3cc(/C=C4\SC(=O)NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is DFJZPHBVLSKYCB-IDUWFGFVSA-N. The full InChI is InChI=1S/C20H11F3N4O2S/c21-20(22,23)15-6-12(8-24)1-3-13(15)10-27-16-4-2-11(5-14(16)9-25-27)7-17-18(28)26-19(29)30-17/h1-7,9H,10H2,(H,26,28,29)/b17-7-.
What are the key properties of 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?
4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 428.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86659687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).