[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate

C21H17N3O2S — CID 6248830

IUPAC[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate
SMILESCc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C21H17N3O2S/c1-14-10-12-15(13-11-14)20(22)23-26-21(25)24-16-6-2-4-8-18(16)27-19-9-5-3-7-17(19)24/h2-13H,1H3,(H2,22,23)
InChIKeyLMGYGBZEKDERAB-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.05
Rot. Bonds2

About [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate

[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate (PubChem CID 6248830) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate
PubChem CID6248830
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate
SMILESCc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C21H17N3O2S/c1-14-10-12-15(13-11-14)20(22)23-26-21(25)24-16-6-2-4-8-18(16)27-19-9-5-3-7-17(19)24/h2-13H,1H3,(H2,22,23)
InChIKeyLMGYGBZEKDERAB-UHFFFAOYSA-N
XLogP5.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.05
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'}

Analyze [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate 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

[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate
CID 6183468
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
2-methylpropyl phenothiazine-10-carboxylate
CID 139765578
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium
CID 6963111
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
CID 38869239
(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone
CID 163811658
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate?
The IUPAC name of [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate (CID 6248830) is [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate is Cc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate?
The InChIKey is LMGYGBZEKDERAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-14-10-12-15(13-11-14)20(22)23-26-21(25)24-16-6-2-4-8-18(16)27-19-9-5-3-7-17(19)24/h2-13H,1H3,(H2,22,23).
What are the key properties of [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate?
[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate is sourced from PubChem (CID 6248830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).