5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H20N2O5S — CID 18356953

IUPAC5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)c2ccccc2OC1(C)COc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C21H20N2O5S/c1-21(23(2)19(25)15-5-3-4-6-16(15)28-21)12-27-14-9-7-13(8-10-14)11-17-18(24)22-20(26)29-17/h3-10,17H,11-12H2,1-2H3,(H,22,24,26)
InChIKeyXWKIESGYGISTKQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.84
Rot. Bonds5

About 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18356953) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID18356953
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)c2ccccc2OC1(C)COc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C21H20N2O5S/c1-21(23(2)19(25)15-5-3-4-6-16(15)28-21)12-27-14-9-7-13(8-10-14)11-17-18(24)22-20(26)29-17/h3-10,17H,11-12H2,1-2H3,(H,22,24,26)
InChIKeyXWKIESGYGISTKQ-UHFFFAOYSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18356953) is 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN1C(=O)c2ccccc2OC1(C)COc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XWKIESGYGISTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-21(23(2)19(25)15-5-3-4-6-16(15)28-21)12-27-14-9-7-13(8-10-14)11-17-18(24)22-20(26)29-17/h3-10,17H,11-12H2,1-2H3,(H,22,24,26).
What are the key properties of 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,3-dimethyl-4-oxo-1,3-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18356953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).