(6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone

C16H11BrClNOS — CID 13402421

IUPAC(6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)Sc2ccc(Br)cc2N1
InChIInChI=1S/C16H11BrClNOS/c1-9-16(15(20)10-2-5-12(18)6-3-10)21-14-7-4-11(17)8-13(14)19-9/h2-8,19H,1H3
InChIKeyIBIOSDHLOYTKQC-UHFFFAOYSA-N
MW380.69 g/mol
LogP5.73
Rot. Bonds2

About (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone

(6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone (PubChem CID 13402421) has the molecular formula C16H11BrClNOS and a molecular weight of 380.69 g/mol. Its IUPAC name is (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone
PubChem CID13402421
Molecular FormulaC16H11BrClNOS
Molecular Weight380.69 g/mol
Exact Mass378.94
IUPAC Name(6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)Sc2ccc(Br)cc2N1
InChIInChI=1S/C16H11BrClNOS/c1-9-16(15(20)10-2-5-12(18)6-3-10)21-14-7-4-11(17)8-13(14)19-9/h2-8,19H,1H3
InChIKeyIBIOSDHLOYTKQC-UHFFFAOYSA-N
XLogP5.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone?
The IUPAC name of (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone (CID 13402421) is (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone is CC1=C(C(=O)c2ccc(Cl)cc2)Sc2ccc(Br)cc2N1.
What is the InChIKey of (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone?
The InChIKey is IBIOSDHLOYTKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNOS/c1-9-16(15(20)10-2-5-12(18)6-3-10)21-14-7-4-11(17)8-13(14)19-9/h2-8,19H,1H3.
What are the key properties of (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone?
(6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone has a molecular weight of 380.69 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-methyl-4H-1,4-benzothiazin-2-yl)-(4-chlorophenyl)methanone is sourced from PubChem (CID 13402421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).