(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide

C28H24N2O3S — CID 134843100

IUPAC(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2/C(=C/c2ccc(OCc3ccccc3)cc2)CN1Cc1ccccn1
InChIInChI=1S/C28H24N2O3S/c31-34(32)28-12-5-4-11-27(28)24(19-30(34)20-25-10-6-7-17-29-25)18-22-13-15-26(16-14-22)33-21-23-8-2-1-3-9-23/h1-18H,19-21H2/b24-18+
InChIKeyRJXZHAMUEGTODX-HKOYGPOVSA-N
MW468.58 g/mol
LogP5.41
Rot. Bonds6

About (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide

(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 134843100) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID134843100
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC Name(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2/C(=C/c2ccc(OCc3ccccc3)cc2)CN1Cc1ccccn1
InChIInChI=1S/C28H24N2O3S/c31-34(32)28-12-5-4-11-27(28)24(19-30(34)20-25-10-6-7-17-29-25)18-22-13-15-26(16-14-22)33-21-23-8-2-1-3-9-23/h1-18H,19-21H2/b24-18+
InChIKeyRJXZHAMUEGTODX-HKOYGPOVSA-N
XLogP5.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
CID 17386127
4-phenylmethoxyphenol;pyridin-2-ylmethanol
CID 159945891
1-(4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 17294585
(3Z)-3-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 43071417
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
(3Z)-3-[(4-phenylmethoxyphenyl)methylidene]-1,2-dihydropyrrolo[1,2-a]quinazolin-5-one
CID 22695905
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
(5E)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-3H-pyrrol-4-one
CID 6508826
1,1-dioxo-N-(4-phenylmethoxyphenyl)-1,2-benzothiazol-3-amine
CID 1194613
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
2-(4-phenylmethoxyphenyl)ethenone
CID 175186077
6-(4-phenylmethoxyphenoxy)pyridine-3-carbaldehyde
CID 172879447

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide (CID 134843100) is (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide is O=S1(=O)c2ccccc2/C(=C/c2ccc(OCc3ccccc3)cc2)CN1Cc1ccccn1.
What is the InChIKey of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is RJXZHAMUEGTODX-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H24N2O3S/c31-34(32)28-12-5-4-11-27(28)24(19-30(34)20-25-10-6-7-17-29-25)18-22-13-15-26(16-14-22)33-21-23-8-2-1-3-9-23/h1-18H,19-21H2/b24-18+.
What are the key properties of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 468.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(pyridin-2-ylmethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 134843100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).