3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one

C20H14BrNOS — CID 155321597

IUPAC3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one
SMILESO=C1c2ccccc2SC(c2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNOS/c21-15-10-12-16(13-11-15)22-19(23)17-8-4-5-9-18(17)24-20(22)14-6-2-1-3-7-14/h1-13,20H
InChIKeyRTBUOMJMKYCQGM-UHFFFAOYSA-N
MW396.31 g/mol
LogP5.90
Rot. Bonds2

About 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one

3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one (PubChem CID 155321597) has the molecular formula C20H14BrNOS and a molecular weight of 396.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one
PubChem CID155321597
Molecular FormulaC20H14BrNOS
Molecular Weight396.31 g/mol
Exact Mass395.00
IUPAC Name3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one
SMILESO=C1c2ccccc2SC(c2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNOS/c21-15-10-12-16(13-11-15)22-19(23)17-8-4-5-9-18(17)24-20(22)14-6-2-1-3-7-14/h1-13,20H
InChIKeyRTBUOMJMKYCQGM-UHFFFAOYSA-N
XLogP5.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one (CID 155321597) is 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one is O=C1c2ccccc2SC(c2ccccc2)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one?
The InChIKey is RTBUOMJMKYCQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNOS/c21-15-10-12-16(13-11-15)22-19(23)17-8-4-5-9-18(17)24-20(22)14-6-2-1-3-7-14/h1-13,20H.
What are the key properties of 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one?
3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one has a molecular weight of 396.31 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one is sourced from PubChem (CID 155321597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).