2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione

C27H32N2O5S — CID 11431936

IUPAC2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
SMILESCC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H32N2O5S/c1-16(2)11-13-27(14-12-17(3)4)20-8-6-5-7-19(20)24(31)23(25(27)32)26-28-21-10-9-18(30)15-22(21)35(33,34)29-26/h5-10,15-17,23,30H,11-14H2,1-4H3,(H,28,29)
InChIKeyHHCRAVFBJLHSJW-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.10
Rot. Bonds7

About 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione

2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione (PubChem CID 11431936) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione.

Molecular Properties

Compound Name2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
PubChem CID11431936
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
SMILESCC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H32N2O5S/c1-16(2)11-13-27(14-12-17(3)4)20-8-6-5-7-19(20)24(31)23(25(27)32)26-28-21-10-9-18(30)15-22(21)35(33,34)29-26/h5-10,15-17,23,30H,11-14H2,1-4H3,(H,28,29)
InChIKeyHHCRAVFBJLHSJW-UHFFFAOYSA-N
XLogP5.10
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?
The IUPAC name of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione (CID 11431936) is 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione.
What is the SMILES notation for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?
The canonical SMILES for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione is CC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?
The InChIKey is HHCRAVFBJLHSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-16(2)11-13-27(14-12-17(3)4)20-8-6-5-7-19(20)24(31)23(25(27)32)26-28-21-10-9-18(30)15-22(21)35(33,34)29-26/h5-10,15-17,23,30H,11-14H2,1-4H3,(H,28,29).
What are the key properties of 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?
2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione has a molecular weight of 496.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione is sourced from PubChem (CID 11431936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).