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

C36H47NO9S — CID 19822207

IUPACtert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C36H47NO9S/c1-21-22(2)31-26(23(3)30(21)42-19-29(39)45-35(7,8)9)15-16-36(10,46-31)20-43-25-13-11-24(12-14-25)17-27-32(40)37(33(41)47-27)18-28(38)44-34(4,5)6/h11-14,27H,15-20H2,1-10H3
InChIKeyCQZVLZRNHWHWGX-UHFFFAOYSA-N
MW669.84 g/mol
LogP6.44
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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate (PubChem CID 19822207) has the molecular formula C36H47NO9S and a molecular weight of 669.84 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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate
PubChem CID19822207
Molecular FormulaC36H47NO9S
Molecular Weight669.84 g/mol
Exact Mass669.30
IUPAC Nametert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C36H47NO9S/c1-21-22(2)31-26(23(3)30(21)42-19-29(39)45-35(7,8)9)15-16-36(10,46-31)20-43-25-13-11-24(12-14-25)17-27-32(40)37(33(41)47-27)18-28(38)44-34(4,5)6/h11-14,27H,15-20H2,1-10H3
InChIKeyCQZVLZRNHWHWGX-UHFFFAOYSA-N
XLogP6.44
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.84
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate (CID 19822207) is tert-butyl 2-[2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,4-dihydrochromen-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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate is Cc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)CCC(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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CQZVLZRNHWHWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO9S/c1-21-22(2)31-26(23(3)30(21)42-19-29(39)45-35(7,8)9)15-16-36(10,46-31)20-43-25-13-11-24(12-14-25)17-27-32(40)37(33(41)47-27)18-28(38)44-34(4,5)6/h11-14,27H,15-20H2,1-10H3.
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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 669.84 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19822207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).