1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid

C24H23ClN2O5S — CID 70044574

IUPAC1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid
SMILESCN(C)CC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccc3ccccc3c21.O=C(O)C(=O)O
InChIInChI=1S/C22H21ClN2OS.C2H2O4/c1-24(2)14-21(26)25-13-20(16-7-10-17(23)11-8-16)27-19-12-9-15-5-3-4-6-18(15)22(19)25;3-1(4)2(5)6/h3-12,20H,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCUDICLAYWVIBIG-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.39
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid

1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid (PubChem CID 70044574) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid
PubChem CID70044574
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid
SMILESCN(C)CC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccc3ccccc3c21.O=C(O)C(=O)O
InChIInChI=1S/C22H21ClN2OS.C2H2O4/c1-24(2)14-21(26)25-13-20(16-7-10-17(23)11-8-16)27-19-12-9-15-5-3-4-6-18(15)22(19)25;3-1(4)2(5)6/h3-12,20H,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCUDICLAYWVIBIG-UHFFFAOYSA-N
XLogP4.39
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid?
The IUPAC name of 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid (CID 70044574) is 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid is CN(C)CC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccc3ccccc3c21.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid?
The InChIKey is CUDICLAYWVIBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS.C2H2O4/c1-24(2)14-21(26)25-13-20(16-7-10-17(23)11-8-16)27-19-12-9-15-5-3-4-6-18(15)22(19)25;3-1(4)2(5)6/h3-12,20H,13-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid?
1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid has a molecular weight of 486.98 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(dimethylamino)ethanone;oxalic acid is sourced from PubChem (CID 70044574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).