6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile

C30H33BrN2O5S — CID 87348287

About 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile

6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile (PubChem CID 87348287) has the molecular formula C30H33BrN2O5S and a molecular weight of 613.57 g/mol. Its IUPAC name is 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile.

Molecular Properties

• Compound Name: 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile
• PubChem CID: 87348287
• Molecular Formula: C30H33BrN2O5S
• Molecular Weight: 613.57 g/mol
• Exact Mass: 612.13
• IUPAC Name: 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile
• SMILES: Cc1c(C)c2c(c(C)c1OCCCCCC#N)CCC(C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1Br)O2
• InChI: InChI=1S/C30H33BrN2O5S/c1-18-19(2)27-22(20(3)26(18)36-14-8-6-5-7-13-32)11-12-30(4,38-27)17-37-24-10-9-21(15-23(24)31)16-25-28(34)33-29(35)39-25/h9-10,15-16H,5-8,11-12,14,17H2,1-4H3,(H,33,34,35)/b25-16+
• InChIKey: HKDYYGOBICXAQK-PCLIKHOPSA-N
• XLogP: 7.32
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.57
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile?

The IUPAC name of 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile (CID 87348287) is 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile.

What is the SMILES notation for 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile?

The canonical SMILES for 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile is Cc1c(C)c2c(c(C)c1OCCCCCC#N)CCC(C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1Br)O2.

What is the InChIKey of 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile?

The InChIKey is HKDYYGOBICXAQK-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H33BrN2O5S/c1-18-19(2)27-22(20(3)26(18)36-14-8-6-5-7-13-32)11-12-30(4,38-27)17-37-24-10-9-21(15-23(24)31)16-25-28(34)33-29(35)39-25/h9-10,15-16H,5-8,11-12,14,17H2,1-4H3,(H,33,34,35)/b25-16+.

What are the key properties of 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile?

6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile has a molecular weight of 613.57 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile is sourced from PubChem (CID 87348287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).