(4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone

C20H13BrN4OS — CID 44968146

IUPAC(4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone
SMILESCN1c2ccc(Br)cc2Sc2cc(C(=O)c3ccc(N=[N+]=[N-])cc3)ccc21
InChIInChI=1S/C20H13BrN4OS/c1-25-16-8-4-13(20(26)12-2-6-15(7-3-12)23-24-22)10-18(16)27-19-11-14(21)5-9-17(19)25/h2-11H,1H3
InChIKeyZHFSXPZWRPCXMF-UHFFFAOYSA-N
MW437.32 g/mol
LogP6.85
Rot. Bonds3

About (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone

(4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone (PubChem CID 44968146) has the molecular formula C20H13BrN4OS and a molecular weight of 437.32 g/mol. Its IUPAC name is (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone.

Molecular Properties

Compound Name(4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone
PubChem CID44968146
Molecular FormulaC20H13BrN4OS
Molecular Weight437.32 g/mol
Exact Mass436.00
IUPAC Name(4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone
SMILESCN1c2ccc(Br)cc2Sc2cc(C(=O)c3ccc(N=[N+]=[N-])cc3)ccc21
InChIInChI=1S/C20H13BrN4OS/c1-25-16-8-4-13(20(26)12-2-6-15(7-3-12)23-24-22)10-18(16)27-19-11-14(21)5-9-17(19)25/h2-11H,1H3
InChIKeyZHFSXPZWRPCXMF-UHFFFAOYSA-N
XLogP6.85
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.32
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone?
The IUPAC name of (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone (CID 44968146) is (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone.
What is the SMILES notation for (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone?
The canonical SMILES for (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone is CN1c2ccc(Br)cc2Sc2cc(C(=O)c3ccc(N=[N+]=[N-])cc3)ccc21.
What is the InChIKey of (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone?
The InChIKey is ZHFSXPZWRPCXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4OS/c1-25-16-8-4-13(20(26)12-2-6-15(7-3-12)23-24-22)10-18(16)27-19-11-14(21)5-9-17(19)25/h2-11H,1H3.
What are the key properties of (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone?
(4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone has a molecular weight of 437.32 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azidophenyl)-(7-bromo-10-methylphenothiazin-3-yl)methanone is sourced from PubChem (CID 44968146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).