(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one

C23H18N2O5S — CID 126108876

IUPAC(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C23H18N2O5S/c1-29-19-11-16(12-22-23(26)24-17-9-5-6-10-21(17)31-22)18(25(27)28)13-20(19)30-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26)/b22-12-
InChIKeyBBHTWVYSQKCLKE-UUYOSTAYSA-N
MW434.47 g/mol
LogP5.27
Rot. Bonds6

About (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126108876) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126108876
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C23H18N2O5S/c1-29-19-11-16(12-22-23(26)24-17-9-5-6-10-21(17)31-22)18(25(27)28)13-20(19)30-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26)/b22-12-
InChIKeyBBHTWVYSQKCLKE-UUYOSTAYSA-N
XLogP5.27
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064731
(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126102477
(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126223661
(NE)-N-[(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135489768
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135896245
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073303
(5E)-3-[(4-fluorophenyl)methyl]-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663740
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126215929
5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348609
2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665765
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6141405

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 126108876) is (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is COc1cc(/C=C2\Sc3ccccc3NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is BBHTWVYSQKCLKE-UUYOSTAYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-29-19-11-16(12-22-23(26)24-17-9-5-6-10-21(17)31-22)18(25(27)28)13-20(19)30-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26)/b22-12-.
What are the key properties of (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 434.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126108876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).