(2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one

C16H13ClN2O2S — CID 1475240

IUPAC(2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(N/C=C2\Sc3cc(Cl)ccc3NC2=O)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-21-12-5-3-11(4-6-12)18-9-15-16(20)19-13-7-2-10(17)8-14(13)22-15/h2-9,18H,1H3,(H,19,20)/b15-9-
InChIKeyWKBODZAGYCZAKJ-DHDCSXOGSA-N
MW332.81 g/mol
LogP4.35
Rot. Bonds3

About (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 1475240) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID1475240
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name(2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(N/C=C2\Sc3cc(Cl)ccc3NC2=O)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-21-12-5-3-11(4-6-12)18-9-15-16(20)19-13-7-2-10(17)8-14(13)22-15/h2-9,18H,1H3,(H,19,20)/b15-9-
InChIKeyWKBODZAGYCZAKJ-DHDCSXOGSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one (CID 1475240) is (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one is COc1ccc(N/C=C2\Sc3cc(Cl)ccc3NC2=O)cc1.
What is the InChIKey of (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is WKBODZAGYCZAKJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-21-12-5-3-11(4-6-12)18-9-15-16(20)19-13-7-2-10(17)8-14(13)22-15/h2-9,18H,1H3,(H,19,20)/b15-9-.
What are the key properties of (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 332.81 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-chloro-2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 1475240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).