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

C23H17Cl2NO3S — CID 126100744

IUPAC(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2NO3S/c1-28-20-11-14(12-22-23(27)26-18-4-2-3-5-21(18)30-22)7-9-19(20)29-13-15-6-8-16(24)17(25)10-15/h2-12H,13H2,1H3,(H,26,27)/b22-12-
InChIKeyDNEGGFIBPIGNSS-UUYOSTAYSA-N
MW458.37 g/mol
LogP6.67
Rot. Bonds5

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

(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126100744) has the molecular formula C23H17Cl2NO3S and a molecular weight of 458.37 g/mol. Its IUPAC name is (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126100744
Molecular FormulaC23H17Cl2NO3S
Molecular Weight458.37 g/mol
Exact Mass457.03
IUPAC Name(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2NO3S/c1-28-20-11-14(12-22-23(27)26-18-4-2-3-5-21(18)30-22)7-9-19(20)29-13-15-6-8-16(24)17(25)10-15/h2-12H,13H2,1H3,(H,26,27)/b22-12-
InChIKeyDNEGGFIBPIGNSS-UUYOSTAYSA-N
XLogP6.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 56.67
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

(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
2-[[2-methoxy-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126107334
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137173919
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126107762
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069530
4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126109738
(5E)-2-(2-chlorophenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135537535
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498475
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202093
(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137119009

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126100744) is (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one is COc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is DNEGGFIBPIGNSS-UUYOSTAYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3S/c1-28-20-11-14(12-22-23(27)26-18-4-2-3-5-21(18)30-22)7-9-19(20)29-13-15-6-8-16(24)17(25)10-15/h2-12H,13H2,1H3,(H,26,27)/b22-12-.
What are the key properties of (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 458.37 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126100744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).