5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H20N2O6S — CID 15613931

IUPAC5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C21H20N2O6S/c1-21(9-8-14-11-15(23(26)27)4-7-17(14)29-21)12-28-16-5-2-13(3-6-16)10-18-19(24)22-20(25)30-18/h2-7,11,18H,8-10,12H2,1H3,(H,22,24,25)
InChIKeyHHLBPPCIZBAUEJ-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.65
Rot. Bonds6

About 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15613931) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID15613931
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C21H20N2O6S/c1-21(9-8-14-11-15(23(26)27)4-7-17(14)29-21)12-28-16-5-2-13(3-6-16)10-18-19(24)22-20(25)30-18/h2-7,11,18H,8-10,12H2,1H3,(H,22,24,25)
InChIKeyHHLBPPCIZBAUEJ-UHFFFAOYSA-N
XLogP3.65
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 15613931) is 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HHLBPPCIZBAUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-21(9-8-14-11-15(23(26)27)4-7-17(14)29-21)12-28-16-5-2-13(3-6-16)10-18-19(24)22-20(25)30-18/h2-7,11,18H,8-10,12H2,1H3,(H,22,24,25).
What are the key properties of 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15613931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).