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

C32H39NO6S3 — CID 20701500

IUPAC[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-(dithiolan-3-yl)pentanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCCC1CCSS1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C32H39NO6S3/c1-19-20(2)29-25(21(3)28(19)38-27(34)8-6-5-7-24-14-16-40-42-24)13-15-32(4,39-29)18-37-23-11-9-22(10-12-23)17-26-30(35)33-31(36)41-26/h9-12,24,26H,5-8,13-18H2,1-4H3,(H,33,35,36)
InChIKeySTTDBDDARFXOTN-UHFFFAOYSA-N
MW629.87 g/mol
LogP7.29
Rot. Bonds11

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

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-(dithiolan-3-yl)pentanoate (PubChem CID 20701500) has the molecular formula C32H39NO6S3 and a molecular weight of 629.87 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] 5-(dithiolan-3-yl)pentanoate.

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] 5-(dithiolan-3-yl)pentanoate
PubChem CID20701500
Molecular FormulaC32H39NO6S3
Molecular Weight629.87 g/mol
Exact Mass629.19
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] 5-(dithiolan-3-yl)pentanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCCC1CCSS1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C32H39NO6S3/c1-19-20(2)29-25(21(3)28(19)38-27(34)8-6-5-7-24-14-16-40-42-24)13-15-32(4,39-29)18-37-23-11-9-22(10-12-23)17-26-30(35)33-31(36)41-26/h9-12,24,26H,5-8,13-18H2,1-4H3,(H,33,35,36)
InChIKeySTTDBDDARFXOTN-UHFFFAOYSA-N
XLogP7.29
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-(dithiolan-3-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 5-(dithiolan-3-yl)pentanoate?
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] 5-(dithiolan-3-yl)pentanoate (CID 20701500) is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-(dithiolan-3-yl)pentanoate.
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] 5-(dithiolan-3-yl)pentanoate?
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] 5-(dithiolan-3-yl)pentanoate is Cc1c(C)c2c(c(C)c1OC(=O)CCCCC1CCSS1)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] 5-(dithiolan-3-yl)pentanoate?
The InChIKey is STTDBDDARFXOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6S3/c1-19-20(2)29-25(21(3)28(19)38-27(34)8-6-5-7-24-14-16-40-42-24)13-15-32(4,39-29)18-37-23-11-9-22(10-12-23)17-26-30(35)33-31(36)41-26/h9-12,24,26H,5-8,13-18H2,1-4H3,(H,33,35,36).
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] 5-(dithiolan-3-yl)pentanoate?
[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-(dithiolan-3-yl)pentanoate has a molecular weight of 629.87 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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] 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 20701500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).