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

C20H21NOS — CID 166446200

IUPAC(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone
SMILESCCCCC1Sc2ccccc2N/C1=C\C(=O)c1ccccc1
InChIInChI=1S/C20H21NOS/c1-2-3-12-20-17(14-18(22)15-9-5-4-6-10-15)21-16-11-7-8-13-19(16)23-20/h4-11,13-14,20-21H,2-3,12H2,1H3/b17-14-
InChIKeyAODQOPYLUADABQ-VKAVYKQESA-N
MW323.46 g/mol
LogP5.53
Rot. Bonds5

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

(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone (PubChem CID 166446200) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone
PubChem CID166446200
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone
SMILESCCCCC1Sc2ccccc2N/C1=C\C(=O)c1ccccc1
InChIInChI=1S/C20H21NOS/c1-2-3-12-20-17(14-18(22)15-9-5-4-6-10-15)21-16-11-7-8-13-19(16)23-20/h4-11,13-14,20-21H,2-3,12H2,1H3/b17-14-
InChIKeyAODQOPYLUADABQ-VKAVYKQESA-N
XLogP5.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.53
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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Related Compounds

(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone
CID 166446202
methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate
CID 166446198
(2Z)-2-(4-benzoyl-3-butyl-1,3-dihydroquinoxalin-2-ylidene)-1-phenylethanone
CID 15915023
6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
CID 11601366
[2-(4-butylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276838
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549
ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
CID 11066499
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-(3-butoxypropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165918
methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate
CID 92529269
2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 134915498

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone (CID 166446200) is (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone is CCCCC1Sc2ccccc2N/C1=C\C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone?
The InChIKey is AODQOPYLUADABQ-VKAVYKQESA-N. The full InChI is InChI=1S/C20H21NOS/c1-2-3-12-20-17(14-18(22)15-9-5-4-6-10-15)21-16-11-7-8-13-19(16)23-20/h4-11,13-14,20-21H,2-3,12H2,1H3/b17-14-.
What are the key properties of (2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone?
(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone has a molecular weight of 323.46 g/mol, XLogP of 5.53, 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-phenylethanone is sourced from PubChem (CID 166446200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).