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

C22H21N3O7S — CID 19707007

IUPAC5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCCCN3COc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1
InChIInChI=1S/C22H21N3O7S/c26-20-19(33-22(28)23-20)11-14-3-6-16(7-4-14)31-10-2-1-9-24-13-32-18-8-5-15(25(29)30)12-17(18)21(24)27/h3-8,12,19H,1-2,9-11,13H2,(H,23,26,28)
InChIKeyMHGBKCCPESMXCS-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.14
Rot. Bonds9

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

5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 19707007) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID19707007
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCCCN3COc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1
InChIInChI=1S/C22H21N3O7S/c26-20-19(33-22(28)23-20)11-14-3-6-16(7-4-14)31-10-2-1-9-24-13-32-18-8-5-15(25(29)30)12-17(18)21(24)27/h3-8,12,19H,1-2,9-11,13H2,(H,23,26,28)
InChIKeyMHGBKCCPESMXCS-UHFFFAOYSA-N
XLogP3.14
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 19707007) is 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCCCN3COc4ccc([N+](=O)[O-])cc4C3=O)cc2)S1.
What is the InChIKey of 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MHGBKCCPESMXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c26-20-19(33-22(28)23-20)11-14-3-6-16(7-4-14)31-10-2-1-9-24-13-32-18-8-5-15(25(29)30)12-17(18)21(24)27/h3-8,12,19H,1-2,9-11,13H2,(H,23,26,28).
What are the key properties of 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(6-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 19707007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).