N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide

C21H15Cl2N3O2S — CID 136644588

IUPACN-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide
SMILESO=C(CN1c2ccccc2Sc2ccccc21)NN=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O2S/c22-14-9-13(10-15(23)21(14)28)11-24-25-20(27)12-26-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)26/h1-11,28H,12H2,(H,25,27)
InChIKeyZAPODFCMMRBFHM-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.45
Rot. Bonds4

About N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide

N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide (PubChem CID 136644588) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide
PubChem CID136644588
Molecular FormulaC21H15Cl2N3O2S
Molecular Weight444.34 g/mol
Exact Mass443.03
IUPAC NameN-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide
SMILESO=C(CN1c2ccccc2Sc2ccccc21)NN=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O2S/c22-14-9-13(10-15(23)21(14)28)11-24-25-20(27)12-26-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)26/h1-11,28H,12H2,(H,25,27)
InChIKeyZAPODFCMMRBFHM-UHFFFAOYSA-N
XLogP5.45
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.45
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'}

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Related Compounds

N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789440
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide
CID 2815351
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 136816633
2-phenothiazin-10-ylacetate
CID 6988018
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
CID 135607109
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874829
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 135747952
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 135457607

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide?
The IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide (CID 136644588) is N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide.
What is the SMILES notation for N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide?
The canonical SMILES for N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide is O=C(CN1c2ccccc2Sc2ccccc21)NN=Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide?
The InChIKey is ZAPODFCMMRBFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c22-14-9-13(10-15(23)21(14)28)11-24-25-20(27)12-26-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)26/h1-11,28H,12H2,(H,25,27).
What are the key properties of N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide?
N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide has a molecular weight of 444.34 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide is sourced from PubChem (CID 136644588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).