tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate

C36H45NO10S — CID 19822186

IUPACtert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)C(=O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C36H45NO10S/c1-20-21(2)31-29(22(3)30(20)43-18-28(40)46-35(7,8)9)25(38)16-36(10,47-31)19-44-24-13-11-23(12-14-24)15-26-32(41)37(33(42)48-26)17-27(39)45-34(4,5)6/h11-14,26H,15-19H2,1-10H3
InChIKeyLMQBCTHITHHCLD-UHFFFAOYSA-N
MW683.82 g/mol
LogP6.08
Rot. Bonds10

About tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate (PubChem CID 19822186) has the molecular formula C36H45NO10S and a molecular weight of 683.82 g/mol. Its IUPAC name is tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate
PubChem CID19822186
Molecular FormulaC36H45NO10S
Molecular Weight683.82 g/mol
Exact Mass683.28
IUPAC Nametert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)C(=O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C36H45NO10S/c1-20-21(2)31-29(22(3)30(20)43-18-28(40)46-35(7,8)9)25(38)16-36(10,47-31)19-44-24-13-11-23(12-14-24)15-26-32(41)37(33(42)48-26)17-27(39)45-34(4,5)6/h11-14,26H,15-19H2,1-10H3
InChIKeyLMQBCTHITHHCLD-UHFFFAOYSA-N
XLogP6.08
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate (CID 19822186) is tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate is Cc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)C(=O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2.
What is the InChIKey of tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is LMQBCTHITHHCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO10S/c1-20-21(2)31-29(22(3)30(20)43-18-28(40)46-35(7,8)9)25(38)16-36(10,47-31)19-44-24-13-11-23(12-14-24)15-26-32(41)37(33(42)48-26)17-27(39)45-34(4,5)6/h11-14,26H,15-19H2,1-10H3.
What are the key properties of tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 683.82 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19822186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).