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

C16H12BrNO2S — CID 92967150

IUPAC(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1Br
InChIInChI=1S/C16H12BrNO2S/c1-20-13-7-6-10(8-11(13)17)9-15-16(19)18-12-4-2-3-5-14(12)21-15/h2-9H,1H3,(H,18,19)/b15-9-
InChIKeyXUKHIOFMRMQKNF-DHDCSXOGSA-N
MW362.25 g/mol
LogP4.54
Rot. Bonds2

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

(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 92967150) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID92967150
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1Br
InChIInChI=1S/C16H12BrNO2S/c1-20-13-7-6-10(8-11(13)17)9-15-16(19)18-12-4-2-3-5-14(12)21-15/h2-9H,1H3,(H,18,19)/b15-9-
InChIKeyXUKHIOFMRMQKNF-DHDCSXOGSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.54
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

(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
4-[[2-bromo-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126109738
(2Z)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126100744
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
N-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124454
2-[[2-methoxy-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126107334
5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135514953
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 3703378

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 92967150) is (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is COc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1Br.
What is the InChIKey of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is XUKHIOFMRMQKNF-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-20-13-7-6-10(8-11(13)17)9-15-16(19)18-12-4-2-3-5-14(12)21-15/h2-9H,1H3,(H,18,19)/b15-9-.
What are the key properties of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 362.25 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 92967150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).