tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate

C32H32ClF3N3O6S+ — CID 123328218

IUPACtert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1C(=O)SC(=Cc2ccc3c(c2)=C[N+]=3Cc2ccc(Cl)cc2C(F)(F)F)C1=O
InChIInChI=1S/C32H32ClF3N3O6S/c1-31(2,3)45-29(42)37-11-9-19(10-12-37)26(28(41)44-4)39-27(40)25(46-30(39)43)14-18-5-8-24-21(13-18)17-38(24)16-20-6-7-22(33)15-23(20)32(34,35)36/h5-8,13-15,17,19,26H,9-12,16H2,1-4H3/q+1
InChIKeyLHYYRGLJUPSBGB-UHFFFAOYSA-N
MW679.14 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 123328218) has the molecular formula C32H32ClF3N3O6S+ and a molecular weight of 679.14 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID123328218
Molecular FormulaC32H32ClF3N3O6S+
Molecular Weight679.14 g/mol
Exact Mass678.16
IUPAC Nametert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1C(=O)SC(=Cc2ccc3c(c2)=C[N+]=3Cc2ccc(Cl)cc2C(F)(F)F)C1=O
InChIInChI=1S/C32H32ClF3N3O6S/c1-31(2,3)45-29(42)37-11-9-19(10-12-37)26(28(41)44-4)39-27(40)25(46-30(39)43)14-18-5-8-24-21(13-18)17-38(24)16-20-6-7-22(33)15-23(20)32(34,35)36/h5-8,13-15,17,19,26H,9-12,16H2,1-4H3/q+1
InChIKeyLHYYRGLJUPSBGB-UHFFFAOYSA-N
XLogP5.03
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate
CID 90307614
tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate
CID 123563747
tert-butyl (3S,4S)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-hydroxypiperidine-1-carboxylate
CID 90307834
tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate
CID 140571593
2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate
CID 173048258
tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate
CID 90307644
tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate
CID 90307745
tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate
CID 86654625
(3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid
CID 90307674
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide
CID 123586985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate (CID 123328218) is tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate is COC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1C(=O)SC(=Cc2ccc3c(c2)=C[N+]=3Cc2ccc(Cl)cc2C(F)(F)F)C1=O.
What is the InChIKey of tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is LHYYRGLJUPSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N3O6S/c1-31(2,3)45-29(42)37-11-9-19(10-12-37)26(28(41)44-4)39-27(40)25(46-30(39)43)14-18-5-8-24-21(13-18)17-38(24)16-20-6-7-22(33)15-23(20)32(34,35)36/h5-8,13-15,17,19,26H,9-12,16H2,1-4H3/q+1.
What are the key properties of tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 679.14 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-[[7-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123328218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).