4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid

C23H16FNO3S — CID 3621379

IUPAC4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c24-18-11-7-16(8-12-18)14-25-19-3-1-2-4-20(19)29-21(22(25)26)13-15-5-9-17(10-6-15)23(27)28/h1-13H,14H2,(H,27,28)
InChIKeyQVQFMJIMZBGKPV-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.20
Rot. Bonds4

About 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid

4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid (PubChem CID 3621379) has the molecular formula C23H16FNO3S and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid
PubChem CID3621379
Molecular FormulaC23H16FNO3S
Molecular Weight405.45 g/mol
Exact Mass405.08
IUPAC Name4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c24-18-11-7-16(8-12-18)14-25-19-3-1-2-4-20(19)29-21(22(25)26)13-15-5-9-17(10-6-15)23(27)28/h1-13H,14H2,(H,27,28)
InChIKeyQVQFMJIMZBGKPV-UHFFFAOYSA-N
XLogP5.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid (CID 3621379) is 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=C2Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid?
The InChIKey is QVQFMJIMZBGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO3S/c24-18-11-7-16(8-12-18)14-25-19-3-1-2-4-20(19)29-21(22(25)26)13-15-5-9-17(10-6-15)23(27)28/h1-13H,14H2,(H,27,28).
What are the key properties of 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid?
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 3621379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).