(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone

C20H20FNOS — CID 166446202

IUPAC(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone
SMILESCCCCC1Sc2ccccc2N/C1=C\C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FNOS/c1-2-3-7-20-17(22-16-6-4-5-8-19(16)24-20)13-18(23)14-9-11-15(21)12-10-14/h4-6,8-13,20,22H,2-3,7H2,1H3/b17-13-
InChIKeyHHROHSKQIGRBBZ-LGMDPLHJSA-N
MW341.45 g/mol
LogP5.67
Rot. Bonds5

About (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone

(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone (PubChem CID 166446202) has the molecular formula C20H20FNOS and a molecular weight of 341.45 g/mol. Its IUPAC name is (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone
PubChem CID166446202
Molecular FormulaC20H20FNOS
Molecular Weight341.45 g/mol
Exact Mass341.12
IUPAC Name(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone
SMILESCCCCC1Sc2ccccc2N/C1=C\C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FNOS/c1-2-3-7-20-17(22-16-6-4-5-8-19(16)24-20)13-18(23)14-9-11-15(21)12-10-14/h4-6,8-13,20,22H,2-3,7H2,1H3/b17-13-
InChIKeyHHROHSKQIGRBBZ-LGMDPLHJSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.67
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-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone?
The IUPAC name of (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone (CID 166446202) is (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone is CCCCC1Sc2ccccc2N/C1=C\C(=O)c1ccc(F)cc1.
What is the InChIKey of (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone?
The InChIKey is HHROHSKQIGRBBZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H20FNOS/c1-2-3-7-20-17(22-16-6-4-5-8-19(16)24-20)13-18(23)14-9-11-15(21)12-10-14/h4-6,8-13,20,22H,2-3,7H2,1H3/b17-13-.
What are the key properties of (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone?
(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone has a molecular weight of 341.45 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 166446202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).