N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide

C21H16BrN3O3S — CID 135607109

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
SMILESCOc1cc(/C=N/NC(=O)N2c3ccccc3Sc3ccccc32)cc(Br)c1O
InChIInChI=1S/C21H16BrN3O3S/c1-28-17-11-13(10-14(22)20(17)26)12-23-24-21(27)25-15-6-2-4-8-18(15)29-19-9-5-3-7-16(19)25/h2-12,26H,1H3,(H,24,27)/b23-12+
InChIKeyKEVMSJGXQPYIPI-FSJBWODESA-N
MW470.35 g/mol
LogP5.51
Rot. Bonds3

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide (PubChem CID 135607109) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
PubChem CID135607109
Molecular FormulaC21H16BrN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.01
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
SMILESCOc1cc(/C=N/NC(=O)N2c3ccccc3Sc3ccccc32)cc(Br)c1O
InChIInChI=1S/C21H16BrN3O3S/c1-28-17-11-13(10-14(22)20(17)26)12-23-24-21(27)25-15-6-2-4-8-18(15)29-19-9-5-3-7-16(19)25/h2-12,26H,1H3,(H,24,27)/b23-12+
InChIKeyKEVMSJGXQPYIPI-FSJBWODESA-N
XLogP5.51
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
CID 135603447
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 137034416
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 1368568

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide (CID 135607109) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide is COc1cc(/C=N/NC(=O)N2c3ccccc3Sc3ccccc32)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide?
The InChIKey is KEVMSJGXQPYIPI-FSJBWODESA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c1-28-17-11-13(10-14(22)20(17)26)12-23-24-21(27)25-15-6-2-4-8-18(15)29-19-9-5-3-7-16(19)25/h2-12,26H,1H3,(H,24,27)/b23-12+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide has a molecular weight of 470.35 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide is sourced from PubChem (CID 135607109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).