4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid

C23H16BrNO4S — CID 126109738

IUPAC4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C23H16BrNO4S/c24-17-11-15(12-21-22(26)25-18-3-1-2-4-20(18)30-21)7-10-19(17)29-13-14-5-8-16(9-6-14)23(27)28/h1-12H,13H2,(H,25,26)(H,27,28)/b21-12-
InChIKeyBHKTWYYNBCPHJR-MTJSOVHGSA-N
MW482.36 g/mol
LogP5.81
Rot. Bonds5

About 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126109738) has the molecular formula C23H16BrNO4S and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126109738
Molecular FormulaC23H16BrNO4S
Molecular Weight482.36 g/mol
Exact Mass481.00
IUPAC Name4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C23H16BrNO4S/c24-17-11-15(12-21-22(26)25-18-3-1-2-4-20(18)30-21)7-10-19(17)29-13-14-5-8-16(9-6-14)23(27)28/h1-12H,13H2,(H,25,26)(H,27,28)/b21-12-
InChIKeyBHKTWYYNBCPHJR-MTJSOVHGSA-N
XLogP5.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1363496
(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126100744
4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126097144
4-[[2-bromo-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3998939
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642512
(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126101980
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792549
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126107762
4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 137021147

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126109738) is 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1Nc2ccccc2S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1.
What is the InChIKey of 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is BHKTWYYNBCPHJR-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H16BrNO4S/c24-17-11-15(12-21-22(26)25-18-3-1-2-4-20(18)30-21)7-10-19(17)29-13-14-5-8-16(9-6-14)23(27)28/h1-12H,13H2,(H,25,26)(H,27,28)/b21-12-.
What are the key properties of 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 482.36 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126109738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).