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

C24H20ClNO3S — CID 126107762

IUPAC(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H20ClNO3S/c1-2-28-21-13-16(11-12-20(21)29-15-17-7-3-4-8-18(17)25)14-23-24(27)26-19-9-5-6-10-22(19)30-23/h3-14H,2,15H2,1H3,(H,26,27)/b23-14-
InChIKeyYFTVTMPGKJREKV-UCQKPKSFSA-N
MW437.95 g/mol
LogP6.40
Rot. Bonds6

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

(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126107762) has the molecular formula C24H20ClNO3S and a molecular weight of 437.95 g/mol. Its IUPAC name is (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126107762
Molecular FormulaC24H20ClNO3S
Molecular Weight437.95 g/mol
Exact Mass437.09
IUPAC Name(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H20ClNO3S/c1-2-28-21-13-16(11-12-20(21)29-15-17-7-3-4-8-18(17)25)14-23-24(27)26-19-9-5-6-10-22(19)30-23/h3-14H,2,15H2,1H3,(H,26,27)/b23-14-
InChIKeyYFTVTMPGKJREKV-UCQKPKSFSA-N
XLogP6.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844350
(5Z)-2-(2-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135844353
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126112247
(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126100744
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844355
2-[[2-methoxy-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126107334
5-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4666478
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498475
5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3103730
(5Z)-5-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069518
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50884524
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126107762) is (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one is CCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is YFTVTMPGKJREKV-UCQKPKSFSA-N. The full InChI is InChI=1S/C24H20ClNO3S/c1-2-28-21-13-16(11-12-20(21)29-15-17-7-3-4-8-18(17)25)14-23-24(27)26-19-9-5-6-10-22(19)30-23/h3-14H,2,15H2,1H3,(H,26,27)/b23-14-.
What are the key properties of (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 437.95 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126107762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).