6-bromo-9-chlorobenzo[a]phenothiazin-5-one

C16H7BrClNOS — CID 86103987

IUPAC6-bromo-9-chlorobenzo[a]phenothiazin-5-one
SMILESO=c1c(Br)c2sc3cc(Cl)ccc3nc-2c2ccccc12
InChIInChI=1S/C16H7BrClNOS/c17-13-15(20)10-4-2-1-3-9(10)14-16(13)21-12-7-8(18)5-6-11(12)19-14/h1-7H
InChIKeyXWOCULJJYMLPCH-UHFFFAOYSA-N
MW376.66 g/mol
LogP5.33
Rot. Bonds

About 6-bromo-9-chlorobenzo[a]phenothiazin-5-one

6-bromo-9-chlorobenzo[a]phenothiazin-5-one (PubChem CID 86103987) has the molecular formula C16H7BrClNOS and a molecular weight of 376.66 g/mol. Its IUPAC name is 6-bromo-9-chlorobenzo[a]phenothiazin-5-one.

Molecular Properties

Compound Name6-bromo-9-chlorobenzo[a]phenothiazin-5-one
PubChem CID86103987
Molecular FormulaC16H7BrClNOS
Molecular Weight376.66 g/mol
Exact Mass374.91
IUPAC Name6-bromo-9-chlorobenzo[a]phenothiazin-5-one
SMILESO=c1c(Br)c2sc3cc(Cl)ccc3nc-2c2ccccc12
InChIInChI=1S/C16H7BrClNOS/c17-13-15(20)10-4-2-1-3-9(10)14-16(13)21-12-7-8(18)5-6-11(12)19-14/h1-7H
InChIKeyXWOCULJJYMLPCH-UHFFFAOYSA-N
XLogP5.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
6-thiophen-2-ylbenzo[a]phenothiazin-5-one
CID 139235189
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
2-(1-bromonaphthalen-2-yl)oxy-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 54783479
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
6-chloro-N-(2,6-diethylphenyl)-1,3-benzothiazol-2-amine
CID 79525572
6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
CID 79528975
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
9-aminobenzo[a]phenothiazin-5-one
CID 58773564
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-6-chloro-1,3-benzothiazole
CID 100817920
N-(2-bromo-5-chlorophenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 81274899

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-chlorobenzo[a]phenothiazin-5-one?
The IUPAC name of 6-bromo-9-chlorobenzo[a]phenothiazin-5-one (CID 86103987) is 6-bromo-9-chlorobenzo[a]phenothiazin-5-one.
What is the SMILES notation for 6-bromo-9-chlorobenzo[a]phenothiazin-5-one?
The canonical SMILES for 6-bromo-9-chlorobenzo[a]phenothiazin-5-one is O=c1c(Br)c2sc3cc(Cl)ccc3nc-2c2ccccc12.
What is the InChIKey of 6-bromo-9-chlorobenzo[a]phenothiazin-5-one?
The InChIKey is XWOCULJJYMLPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrClNOS/c17-13-15(20)10-4-2-1-3-9(10)14-16(13)21-12-7-8(18)5-6-11(12)19-14/h1-7H.
What are the key properties of 6-bromo-9-chlorobenzo[a]phenothiazin-5-one?
6-bromo-9-chlorobenzo[a]phenothiazin-5-one has a molecular weight of 376.66 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-chlorobenzo[a]phenothiazin-5-one is sourced from PubChem (CID 86103987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).