5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C24H26N2O6S — CID 86746108

IUPAC5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1c(C)c2c(c(C)c1O)C(=NO)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C24H26N2O6S/c1-12-13(2)21-19(14(3)20(12)27)17(26-30)10-24(4,32-21)11-31-16-7-5-15(6-8-16)9-18-22(28)25-23(29)33-18/h5-8,18,27,30H,9-11H2,1-4H3,(H,25,28,29)
InChIKeyNLIBGFMHOZCIMO-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.01
Rot. Bonds5

About 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86746108) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86746108
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1c(C)c2c(c(C)c1O)C(=NO)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C24H26N2O6S/c1-12-13(2)21-19(14(3)20(12)27)17(26-30)10-24(4,32-21)11-31-16-7-5-15(6-8-16)9-18-22(28)25-23(29)33-18/h5-8,18,27,30H,9-11H2,1-4H3,(H,25,28,29)
InChIKeyNLIBGFMHOZCIMO-UHFFFAOYSA-N
XLogP4.01
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 86746108) is 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1c(C)c2c(c(C)c1O)C(=NO)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2.
What is the InChIKey of 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NLIBGFMHOZCIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-12-13(2)21-19(14(3)20(12)27)17(26-30)10-24(4,32-21)11-31-16-7-5-15(6-8-16)9-18-22(28)25-23(29)33-18/h5-8,18,27,30H,9-11H2,1-4H3,(H,25,28,29).
What are the key properties of 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 470.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86746108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).