tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

C31H25ClF3N3O4S — CID 86659702

IUPACtert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C31H25ClF3N3O4S/c1-30(2,3)42-28(40)20-7-4-18(5-8-20)16-37-27(39)26(43-29(37)41)13-19-6-11-25-22(12-19)15-36-38(25)17-21-9-10-23(32)14-24(21)31(33,34)35/h4-15H,16-17H2,1-3H3/b26-13-
InChIKeyAPBLEJSIEBEFKS-ZMFRSBBQSA-N
MW628.07 g/mol
LogP7.95
Rot. Bonds6

About tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 86659702) has the molecular formula C31H25ClF3N3O4S and a molecular weight of 628.07 g/mol. Its IUPAC name is tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID86659702
Molecular FormulaC31H25ClF3N3O4S
Molecular Weight628.07 g/mol
Exact Mass627.12
IUPAC Nametert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C31H25ClF3N3O4S/c1-30(2,3)42-28(40)20-7-4-18(5-8-20)16-37-27(39)26(43-29(37)41)13-19-6-11-25-22(12-19)15-36-38(25)17-21-9-10-23(32)14-24(21)31(33,34)35/h4-15H,16-17H2,1-3H3/b26-13-
InChIKeyAPBLEJSIEBEFKS-ZMFRSBBQSA-N
XLogP7.95
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.07
LogP ≤ 57.95
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 tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 86659702) is tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is APBLEJSIEBEFKS-ZMFRSBBQSA-N. The full InChI is InChI=1S/C31H25ClF3N3O4S/c1-30(2,3)42-28(40)20-7-4-18(5-8-20)16-37-27(39)26(43-29(37)41)13-19-6-11-25-22(12-19)15-36-38(25)17-21-9-10-23(32)14-24(21)31(33,34)35/h4-15H,16-17H2,1-3H3/b26-13-.
What are the key properties of tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 628.07 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 86659702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).