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

C22H14ClI2NO2S — CID 126112247

IUPAC(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1
InChIInChI=1S/C22H14ClI2NO2S/c23-15-6-2-1-5-14(15)12-28-21-16(24)9-13(10-17(21)25)11-20-22(27)26-18-7-3-4-8-19(18)29-20/h1-11H,12H2,(H,26,27)/b20-11-
InChIKeyJYMHSWVUKRRLBF-JAIQZWGSSA-N
MW645.69 g/mol
LogP7.21
Rot. Bonds4

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

(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126112247) has the molecular formula C22H14ClI2NO2S and a molecular weight of 645.69 g/mol. Its IUPAC name is (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126112247
Molecular FormulaC22H14ClI2NO2S
Molecular Weight645.69 g/mol
Exact Mass644.85
IUPAC Name(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1
InChIInChI=1S/C22H14ClI2NO2S/c23-15-6-2-1-5-14(15)12-28-21-16(24)9-13(10-17(21)25)11-20-22(27)26-18-7-3-4-8-19(18)29-20/h1-11H,12H2,(H,26,27)/b20-11-
InChIKeyJYMHSWVUKRRLBF-JAIQZWGSSA-N
XLogP7.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126104296
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126107762
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126072376
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126102185
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135832996
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91690869
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128118
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498546
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064619

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126112247) is (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1.
What is the InChIKey of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is JYMHSWVUKRRLBF-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H14ClI2NO2S/c23-15-6-2-1-5-14(15)12-28-21-16(24)9-13(10-17(21)25)11-20-22(27)26-18-7-3-4-8-19(18)29-20/h1-11H,12H2,(H,26,27)/b20-11-.
What are the key properties of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 645.69 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126112247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).