[(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate

C23H23F2NO4S — CID 6433678

IUPAC[(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C1/c2ccc(F)cc2CSc2cc(F)ccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C19H19F2NS.C4H4O4/c1-22(2)9-3-4-17-16-7-5-14(20)10-13(16)12-23-19-11-15(21)6-8-18(17)19;5-3(6)1-2-4(7)8/h4-8,10-11H,3,9,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-4-;2-1+
InChIKeyZSTPQBLLJSFIMU-XTEWHANVSA-N
MW447.50 g/mol
LogP1.91
Rot. Bonds5

About [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate

[(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433678) has the molecular formula C23H23F2NO4S and a molecular weight of 447.50 g/mol. Its IUPAC name is [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name[(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433678
Molecular FormulaC23H23F2NO4S
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC Name[(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C1/c2ccc(F)cc2CSc2cc(F)ccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C19H19F2NS.C4H4O4/c1-22(2)9-3-4-17-16-7-5-14(20)10-13(16)12-23-19-11-15(21)6-8-18(17)19;5-3(6)1-2-4(7)8/h4-8,10-11H,3,9,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-4-;2-1+
InChIKeyZSTPQBLLJSFIMU-XTEWHANVSA-N
XLogP1.91
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6433678) is [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CC/C=C1/c2ccc(F)cc2CSc2cc(F)ccc21.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is ZSTPQBLLJSFIMU-XTEWHANVSA-N. The full InChI is InChI=1S/C19H19F2NS.C4H4O4/c1-22(2)9-3-4-17-16-7-5-14(20)10-13(16)12-23-19-11-15(21)6-8-18(17)19;5-3(6)1-2-4(7)8/h4-8,10-11H,3,9,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-4-;2-1+.
What are the key properties of [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
[(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 447.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(3,8-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).