[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone

C20H19BrN2O4S — CID 46390736

IUPAC[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
SMILESCc1cc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)ccc1Br
InChIInChI=1S/C20H19BrN2O4S/c1-14-12-15(6-7-16(14)21)23-13-19(20(24)22-8-10-27-11-9-22)28(25,26)18-5-3-2-4-17(18)23/h2-7,12-13H,8-11H2,1H3
InChIKeyBTHSDXIOUCDOSP-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.38
Rot. Bonds2

About [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone

[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 46390736) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
PubChem CID46390736
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Name[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
SMILESCc1cc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)ccc1Br
InChIInChI=1S/C20H19BrN2O4S/c1-14-12-15(6-7-16(14)21)23-13-19(20(24)22-8-10-27-11-9-22)28(25,26)18-5-3-2-4-17(18)23/h2-7,12-13H,8-11H2,1H3
InChIKeyBTHSDXIOUCDOSP-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone (CID 46390736) is [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone is Cc1cc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)ccc1Br.
What is the InChIKey of [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is BTHSDXIOUCDOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-14-12-15(6-7-16(14)21)23-13-19(20(24)22-8-10-27-11-9-22)28(25,26)18-5-3-2-4-17(18)23/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 463.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46390736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).