(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one

C18H15NO2S — CID 12005092

IUPAC(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one
SMILESCCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)15(20)11-17-18(21)19-14-5-3-4-6-16(14)22-17/h3-11H,2H2,1H3,(H,19,21)/b17-11-
InChIKeyLFXITBYHUZPSBG-BOPFTXTBSA-N
MW309.39 g/mol
LogP4.06
Rot. Bonds3

About (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 12005092) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one
PubChem CID12005092
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one
SMILESCCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)15(20)11-17-18(21)19-14-5-3-4-6-16(14)22-17/h3-11H,2H2,1H3,(H,19,21)/b17-11-
InChIKeyLFXITBYHUZPSBG-BOPFTXTBSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one (CID 12005092) is (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one is CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1.
What is the InChIKey of (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is LFXITBYHUZPSBG-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)15(20)11-17-18(21)19-14-5-3-4-6-16(14)22-17/h3-11H,2H2,1H3,(H,19,21)/b17-11-.
What are the key properties of (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 309.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 12005092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).