[4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone

C22H24FN3O3S — CID 15370855

IUPAC[4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone
SMILESCCN1C=C(C(=O)c2ccccc2)S(=O)(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C22H24FN3O3S/c1-3-25-15-21(22(27)16-7-5-4-6-8-16)30(28,29)20-13-17(23)18(14-19(20)25)26-11-9-24(2)10-12-26/h4-8,13-15H,3,9-12H2,1-2H3
InChIKeyQPFLUFWAQLVQPI-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.92
Rot. Bonds4

About [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone

[4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone (PubChem CID 15370855) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone
PubChem CID15370855
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name[4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone
SMILESCCN1C=C(C(=O)c2ccccc2)S(=O)(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C22H24FN3O3S/c1-3-25-15-21(22(27)16-7-5-4-6-8-16)30(28,29)20-13-17(23)18(14-19(20)25)26-11-9-24(2)10-12-26/h4-8,13-15H,3,9-12H2,1-2H3
InChIKeyQPFLUFWAQLVQPI-UHFFFAOYSA-N
XLogP2.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one
CID 163450120
ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate
CID 53337214
(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-phenylmethanone
CID 822330
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
CID 5070114
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-phenylmethoxyquinazoline-2,4-dione
CID 22632981
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
benzoic acid;1,4-dimethylpiperazine
CID 166460840
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone
CID 46296960
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
2,5-difluoro-4-(4-methylpiperazin-1-yl)phenol
CID 59447679

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone?
The IUPAC name of [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone (CID 15370855) is [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone.
What is the SMILES notation for [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone?
The canonical SMILES for [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone is CCN1C=C(C(=O)c2ccccc2)S(=O)(=O)c2cc(F)c(N3CCN(C)CC3)cc21.
What is the InChIKey of [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone?
The InChIKey is QPFLUFWAQLVQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-3-25-15-21(22(27)16-7-5-4-6-8-16)30(28,29)20-13-17(23)18(14-19(20)25)26-11-9-24(2)10-12-26/h4-8,13-15H,3,9-12H2,1-2H3.
What are the key properties of [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone?
[4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone has a molecular weight of 429.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,4-benzothiazin-2-yl]-phenylmethanone is sourced from PubChem (CID 15370855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).