[2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C26H29NO6S — CID 22440127

IUPAC[2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CN3C(=O)CSC3=O)cc1)O2
InChIInChI=1S/C26H29NO6S/c1-15-16(2)24-21(17(3)23(15)32-18(4)28)10-11-26(5,33-24)14-31-20-8-6-19(7-9-20)12-27-22(29)13-34-25(27)30/h6-9H,10-14H2,1-5H3
InChIKeyHDNGZJGMXYWLNI-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.90
Rot. Bonds6

About [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 22440127) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID22440127
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CN3C(=O)CSC3=O)cc1)O2
InChIInChI=1S/C26H29NO6S/c1-15-16(2)24-21(17(3)23(15)32-18(4)28)10-11-26(5,33-24)14-31-20-8-6-19(7-9-20)12-27-22(29)13-34-25(27)30/h6-9H,10-14H2,1-5H3
InChIKeyHDNGZJGMXYWLNI-UHFFFAOYSA-N
XLogP4.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 22440127) is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CN3C(=O)CSC3=O)cc1)O2.
What is the InChIKey of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is HDNGZJGMXYWLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-15-16(2)24-21(17(3)23(15)32-18(4)28)10-11-26(5,33-24)14-31-20-8-6-19(7-9-20)12-27-22(29)13-34-25(27)30/h6-9H,10-14H2,1-5H3.
What are the key properties of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 483.59 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 22440127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).