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

C22H16N2O4S — CID 126102477

IUPAC(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O4S/c25-22-21(29-20-8-4-2-6-18(20)23-22)13-16-5-1-3-7-19(16)28-14-15-9-11-17(12-10-15)24(26)27/h1-13H,14H2,(H,23,25)/b21-13-
InChIKeyJINUAZRVXIKNGP-BKUYFWCQSA-N
MW404.45 g/mol
LogP5.26
Rot. Bonds5

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

(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126102477) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126102477
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O4S/c25-22-21(29-20-8-4-2-6-18(20)23-22)13-16-5-1-3-7-19(16)28-14-15-9-11-17(12-10-15)24(26)27/h1-13H,14H2,(H,23,25)/b21-13-
InChIKeyJINUAZRVXIKNGP-BKUYFWCQSA-N
XLogP5.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126108876
5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1363152
3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4085059
(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262552
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
CID 126105519
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126204226
(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126231225
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3591438
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126102477) is (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is JINUAZRVXIKNGP-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-22-21(29-20-8-4-2-6-18(20)23-22)13-16-5-1-3-7-19(16)28-14-15-9-11-17(12-10-15)24(26)27/h1-13H,14H2,(H,23,25)/b21-13-.
What are the key properties of (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 404.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126102477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).