4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

C20H18N2O7S — CID 67694374

IUPAC4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCN3COc4cc(O)c(O)cc4C3=O)cc2)C(=O)S1
InChIInChI=1S/C20H18N2O7S/c23-15-8-13-17(9-16(15)24)29-10-22(18(13)25)5-6-28-12-3-1-11(2-4-12)7-14-19(26)30-20(27)21-14/h1-4,8-9,14,23-24H,5-7,10H2,(H,21,27)
InChIKeyQJGPRTVPNINCON-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.86
Rot. Bonds6

About 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 67694374) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID67694374
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCN3COc4cc(O)c(O)cc4C3=O)cc2)C(=O)S1
InChIInChI=1S/C20H18N2O7S/c23-15-8-13-17(9-16(15)24)29-10-22(18(13)25)5-6-28-12-3-1-11(2-4-12)7-14-19(26)30-20(27)21-14/h1-4,8-9,14,23-24H,5-7,10H2,(H,21,27)
InChIKeyQJGPRTVPNINCON-UHFFFAOYSA-N
XLogP1.86
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 67694374) is 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2ccc(OCCN3COc4cc(O)c(O)cc4C3=O)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is QJGPRTVPNINCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c23-15-8-13-17(9-16(15)24)29-10-22(18(13)25)5-6-28-12-3-1-11(2-4-12)7-14-19(26)30-20(27)21-14/h1-4,8-9,14,23-24H,5-7,10H2,(H,21,27).
What are the key properties of 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 430.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(6,7-dihydroxy-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67694374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).