[(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate

C24H22N2O5S — CID 123730408

IUPAC[(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(C(=O)C(C)(C)C)c2nc3cc4ccccc4cc3o2)cc1
InChIInChI=1S/C24H22N2O5S/c1-15-9-11-18(12-10-15)32(28,29)31-26-21(22(27)24(2,3)4)23-25-19-13-16-7-5-6-8-17(16)14-20(19)30-23/h5-14H,1-4H3
InChIKeyBUHLCPXYILDXOA-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.01
Rot. Bonds5

About [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate

[(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate (PubChem CID 123730408) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate
PubChem CID123730408
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name[(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(C(=O)C(C)(C)C)c2nc3cc4ccccc4cc3o2)cc1
InChIInChI=1S/C24H22N2O5S/c1-15-9-11-18(12-10-15)32(28,29)31-26-21(22(27)24(2,3)4)23-25-19-13-16-7-5-6-8-17(16)14-20(19)30-23/h5-14H,1-4H3
InChIKeyBUHLCPXYILDXOA-UHFFFAOYSA-N
XLogP5.01
TPSA98.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate (CID 123730408) is [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(C(=O)C(C)(C)C)c2nc3cc4ccccc4cc3o2)cc1.
What is the InChIKey of [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is BUHLCPXYILDXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-15-9-11-18(12-10-15)32(28,29)31-26-21(22(27)24(2,3)4)23-25-19-13-16-7-5-6-8-17(16)14-20(19)30-23/h5-14H,1-4H3.
What are the key properties of [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate?
[(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 450.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 123730408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).