[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate

C20H13Cl2N3O2S — CID 6183468

IUPAC[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate
SMILESN/C(=N/OC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2N3O2S/c21-12-9-10-13(14(22)11-12)19(23)24-27-20(26)25-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)25/h1-11H,(H2,23,24)
InChIKeyOQJZSEOBQYODCN-UHFFFAOYSA-N
MW430.32 g/mol
LogP6.05
Rot. Bonds2

About [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate

[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate (PubChem CID 6183468) has the molecular formula C20H13Cl2N3O2S and a molecular weight of 430.32 g/mol. Its IUPAC name is [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate
PubChem CID6183468
Molecular FormulaC20H13Cl2N3O2S
Molecular Weight430.32 g/mol
Exact Mass429.01
IUPAC Name[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate
SMILESN/C(=N/OC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2N3O2S/c21-12-9-10-13(14(22)11-12)19(23)24-27-20(26)25-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)25/h1-11H,(H2,23,24)
InChIKeyOQJZSEOBQYODCN-UHFFFAOYSA-N
XLogP6.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate
CID 6248830
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate
CID 19293792
2-(2,4-dichlorophenoxy)-1-phenothiazin-10-ylpropan-1-one
CID 2898826
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
N'-[4-(2,4-dichlorophenoxy)butanoyl]phenothiazine-10-carbohydrazide
CID 4928309
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate
CID 135443260
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19293785
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
2-methylpropyl phenothiazine-10-carboxylate
CID 139765578

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate?
The IUPAC name of [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate (CID 6183468) is [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate.
What is the SMILES notation for [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate?
The canonical SMILES for [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate is N/C(=N/OC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate?
The InChIKey is OQJZSEOBQYODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2S/c21-12-9-10-13(14(22)11-12)19(23)24-27-20(26)25-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)25/h1-11H,(H2,23,24).
What are the key properties of [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate?
[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate has a molecular weight of 430.32 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate is sourced from PubChem (CID 6183468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).