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

C15H11ClN2OS — CID 1475209

IUPAC2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1=CNc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN2OS/c16-10-4-3-5-11(8-10)17-9-14-15(19)18-12-6-1-2-7-13(12)20-14/h1-9,17H,(H,18,19)
InChIKeyJUATYUIPUIQTHK-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.34
Rot. Bonds2

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

2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 1475209) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID1475209
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1=CNc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN2OS/c16-10-4-3-5-11(8-10)17-9-14-15(19)18-12-6-1-2-7-13(12)20-14/h1-9,17H,(H,18,19)
InChIKeyJUATYUIPUIQTHK-UHFFFAOYSA-N
XLogP4.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
CID 3812713
(2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
CID 1475240
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(2Z)-N-(3-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 18809115
2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 90983657
(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126101980
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
ethane;10H-phenothiazine
CID 90730014

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one (CID 1475209) is 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1=CNc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is JUATYUIPUIQTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-10-4-3-5-11(8-10)17-9-14-15(19)18-12-6-1-2-7-13(12)20-14/h1-9,17H,(H,18,19).
What are the key properties of 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one?
2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 302.79 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 1475209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).