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

C26H28N2O7S2 — CID 58587591

IUPAC[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CSN=O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C26H28N2O7S2/c1-14-15(2)23-19(16(3)22(14)34-21(29)12-36-28-32)9-10-26(4,35-23)13-33-18-7-5-17(6-8-18)11-20-24(30)27-25(31)37-20/h5-8,20H,9-13H2,1-4H3,(H,27,30,31)
InChIKeyYPAWXVFXMJULIH-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.99
Rot. Bonds9

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

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate (PubChem CID 58587591) has the molecular formula C26H28N2O7S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate.

Molecular Properties

Compound Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate
PubChem CID58587591
Molecular FormulaC26H28N2O7S2
Molecular Weight544.65 g/mol
Exact Mass544.13
IUPAC Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CSN=O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C26H28N2O7S2/c1-14-15(2)23-19(16(3)22(14)34-21(29)12-36-28-32)9-10-26(4,35-23)13-33-18-7-5-17(6-8-18)11-20-24(30)27-25(31)37-20/h5-8,20H,9-13H2,1-4H3,(H,27,30,31)
InChIKeyYPAWXVFXMJULIH-UHFFFAOYSA-N
XLogP4.99
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate?
The IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate (CID 58587591) is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate.
What is the SMILES notation for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate?
The canonical SMILES for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate is Cc1c(C)c2c(c(C)c1OC(=O)CSN=O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2.
What is the InChIKey of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate?
The InChIKey is YPAWXVFXMJULIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S2/c1-14-15(2)23-19(16(3)22(14)34-21(29)12-36-28-32)9-10-26(4,35-23)13-33-18-7-5-17(6-8-18)11-20-24(30)27-25(31)37-20/h5-8,20H,9-13H2,1-4H3,(H,27,30,31).
What are the key properties of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate?
[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate has a molecular weight of 544.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-nitrososulfanylacetate is sourced from PubChem (CID 58587591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).