1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid

C19H21ClN2O5S — CID 67732081

IUPAC1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid
SMILESCC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccccc21.CN.O=C(O)C(=O)O
InChIInChI=1S/C16H14ClNOS.C2H2O4.CH5N/c1-11(19)18-10-16(12-6-8-13(17)9-7-12)20-15-5-3-2-4-14(15)18;3-1(4)2(5)6;1-2/h2-9,16H,10H2,1H3;(H,3,4)(H,5,6);2H2,1H3
InChIKeyZMGLYCDHAKEKLK-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.27
Rot. Bonds1

About 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid

1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid (PubChem CID 67732081) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid
PubChem CID67732081
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid
SMILESCC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccccc21.CN.O=C(O)C(=O)O
InChIInChI=1S/C16H14ClNOS.C2H2O4.CH5N/c1-11(19)18-10-16(12-6-8-13(17)9-7-12)20-15-5-3-2-4-14(15)18;3-1(4)2(5)6;1-2/h2-9,16H,10H2,1H3;(H,3,4)(H,5,6);2H2,1H3
InChIKeyZMGLYCDHAKEKLK-UHFFFAOYSA-N
XLogP3.27
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid (CID 67732081) is 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid is CC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccccc21.CN.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid?
The InChIKey is ZMGLYCDHAKEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS.C2H2O4.CH5N/c1-11(19)18-10-16(12-6-8-13(17)9-7-12)20-15-5-3-2-4-14(15)18;3-1(4)2(5)6;1-2/h2-9,16H,10H2,1H3;(H,3,4)(H,5,6);2H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid?
1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid has a molecular weight of 424.91 g/mol, XLogP of 3.27, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone;methanamine;oxalic acid is sourced from PubChem (CID 67732081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).