(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one

C18H13I2NO2S — CID 126104296

IUPAC(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESC=CCOc1c(I)cc(/C=C2\Sc3ccccc3NC2=O)cc1I
InChIInChI=1S/C18H13I2NO2S/c1-2-7-23-17-12(19)8-11(9-13(17)20)10-16-18(22)21-14-5-3-4-6-15(14)24-16/h2-6,8-10H,1,7H2,(H,21,22)/b16-10-
InChIKeyMXHUSHMGOILXCS-YBEGLDIGSA-N
MW561.18 g/mol
LogP5.55
Rot. Bonds4

About (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126104296) has the molecular formula C18H13I2NO2S and a molecular weight of 561.18 g/mol. Its IUPAC name is (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126104296
Molecular FormulaC18H13I2NO2S
Molecular Weight561.18 g/mol
Exact Mass560.88
IUPAC Name(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESC=CCOc1c(I)cc(/C=C2\Sc3ccccc3NC2=O)cc1I
InChIInChI=1S/C18H13I2NO2S/c1-2-7-23-17-12(19)8-11(9-13(17)20)10-16-18(22)21-14-5-3-4-6-15(14)24-16/h2-6,8-10H,1,7H2,(H,21,22)/b16-10-
InChIKeyMXHUSHMGOILXCS-YBEGLDIGSA-N
XLogP5.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.18
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126112247
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135641299
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136715861
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137081010
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089499
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91690869
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
CID 126115119
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137025013
(5E)-2-(2,3-dichlorophenyl)imino-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044519
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249894

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 126104296) is (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is C=CCOc1c(I)cc(/C=C2\Sc3ccccc3NC2=O)cc1I.
What is the InChIKey of (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is MXHUSHMGOILXCS-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H13I2NO2S/c1-2-7-23-17-12(19)8-11(9-13(17)20)10-16-18(22)21-14-5-3-4-6-15(14)24-16/h2-6,8-10H,1,7H2,(H,21,22)/b16-10-.
What are the key properties of (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 561.18 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126104296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).