2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one

C16H13NOS — CID 4278965

IUPAC2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C=C2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C16H13NOS/c1-11-6-8-12(9-7-11)10-15-16(18)17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18)
InChIKeyDOUWJSBULVQEQA-UHFFFAOYSA-N
MW267.35 g/mol
LogP4.08
Rot. Bonds1

About 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one

2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 4278965) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID4278965
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C=C2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C16H13NOS/c1-11-6-8-12(9-7-11)10-15-16(18)17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18)
InChIKeyDOUWJSBULVQEQA-UHFFFAOYSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4307947
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
CID 126115119
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307072
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 4278965) is 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one is Cc1ccc(C=C2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is DOUWJSBULVQEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-11-6-8-12(9-7-11)10-15-16(18)17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18).
What are the key properties of 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 267.35 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4278965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).