2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

C24H18N2O7S — CID 73296091

IUPAC2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O
InChIInChI=1S/C24H18N2O7S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)25(21)11-1-2-12-26-23(29)16-10-9-15(24(30)31)13-19(16)34(26,32)33/h3-10,13H,1-2,11-12H2,(H,30,31)
InChIKeyGTDWBWPQKMNPCR-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.76
Rot. Bonds6

About 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 73296091) has the molecular formula C24H18N2O7S and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID73296091
Molecular FormulaC24H18N2O7S
Molecular Weight478.48 g/mol
Exact Mass478.08
IUPAC Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O
InChIInChI=1S/C24H18N2O7S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)25(21)11-1-2-12-26-23(29)16-10-9-15(24(30)31)13-19(16)34(26,32)33/h3-10,13H,1-2,11-12H2,(H,30,31)
InChIKeyGTDWBWPQKMNPCR-UHFFFAOYSA-N
XLogP2.76
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (CID 73296091) is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.
What is the InChIKey of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is GTDWBWPQKMNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)25(21)11-1-2-12-26-23(29)16-10-9-15(24(30)31)13-19(16)34(26,32)33/h3-10,13H,1-2,11-12H2,(H,30,31).
What are the key properties of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 478.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 73296091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).