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

C22H16ClNO2S — CID 126101980

IUPAC(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16ClNO2S/c23-17-10-8-15(9-11-17)14-26-18-5-3-4-16(12-18)13-21-22(25)24-19-6-1-2-7-20(19)27-21/h1-13H,14H2,(H,24,25)/b21-13-
InChIKeyIMPWEFMDWCRRJH-BKUYFWCQSA-N
MW393.90 g/mol
LogP6.00
Rot. Bonds4

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

(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126101980) has the molecular formula C22H16ClNO2S and a molecular weight of 393.90 g/mol. Its IUPAC name is (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126101980
Molecular FormulaC22H16ClNO2S
Molecular Weight393.90 g/mol
Exact Mass393.06
IUPAC Name(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16ClNO2S/c23-17-10-8-15(9-11-17)14-26-18-5-3-4-16(12-18)13-21-22(25)24-19-6-1-2-7-20(19)27-21/h1-13H,14H2,(H,24,25)/b21-13-
InChIKeyIMPWEFMDWCRRJH-BKUYFWCQSA-N
XLogP6.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073549
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
(5Z)-3-(4-chlorophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840509
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126100744
[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
CID 136654250
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 18840172
4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126109738
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126101980) is (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is IMPWEFMDWCRRJH-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H16ClNO2S/c23-17-10-8-15(9-11-17)14-26-18-5-3-4-16(12-18)13-21-22(25)24-19-6-1-2-7-20(19)27-21/h1-13H,14H2,(H,24,25)/b21-13-.
What are the key properties of (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 393.90 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126101980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).