(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one

C23H18FNO3S — CID 126106860

IUPAC(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c1-27-20-12-16(8-11-19(20)28-14-15-6-9-17(24)10-7-15)13-22-23(26)25-18-4-2-3-5-21(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b22-13-
InChIKeyUCDJDLVMFYBFQF-XKZIYDEJSA-N
MW407.47 g/mol
LogP5.50
Rot. Bonds5

About (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126106860) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126106860
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c1-27-20-12-16(8-11-19(20)28-14-15-6-9-17(24)10-7-15)13-22-23(26)25-18-4-2-3-5-21(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b22-13-
InChIKeyUCDJDLVMFYBFQF-XKZIYDEJSA-N
XLogP5.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126100744
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
2-[[2-methoxy-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126107334
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126109738
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126107762
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137140208
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126106860) is (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one is COc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is UCDJDLVMFYBFQF-XKZIYDEJSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-27-20-12-16(8-11-19(20)28-14-15-6-9-17(24)10-7-15)13-22-23(26)25-18-4-2-3-5-21(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b22-13-.
What are the key properties of (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 407.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126106860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).