2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C27H28FN3O3S — CID 17200893

IUPAC2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O3S/c1-19(2)20-7-12-25-24(17-20)23-5-3-4-6-26(23)35(33,34)31(25)18-27(32)30-15-13-29(14-16-30)22-10-8-21(28)9-11-22/h3-12,17,19H,13-16,18H2,1-2H3
InChIKeyPDOKWSCMTVOLOH-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.47
Rot. Bonds4

About 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 17200893) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID17200893
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC Name2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O3S/c1-19(2)20-7-12-25-24(17-20)23-5-3-4-6-26(23)35(33,34)31(25)18-27(32)30-15-13-29(14-16-30)22-10-8-21(28)9-11-22/h3-12,17,19H,13-16,18H2,1-2H3
InChIKeyPDOKWSCMTVOLOH-UHFFFAOYSA-N
XLogP4.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 17200893) is 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is PDOKWSCMTVOLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-19(2)20-7-12-25-24(17-20)23-5-3-4-6-26(23)35(33,34)31(25)18-27(32)30-15-13-29(14-16-30)22-10-8-21(28)9-11-22/h3-12,17,19H,13-16,18H2,1-2H3.
What are the key properties of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 493.60 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17200893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).