[amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium

C19H16N4O2S — CID 6963111

IUPAC[amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium
SMILESNC([NH2+]OC(=O)N1c2ccccc2Sc2ccccc21)=C1C=C[N-]C=C1
InChIInChI=1S/C19H15N4O2S/c20-18(13-9-11-21-12-10-13)22-25-19(24)23-14-5-1-3-7-16(14)26-17-8-4-2-6-15(17)23/h1-12,22H,20H2/q-1/p+1
InChIKeyDLQKNVHTQHKCHZ-UHFFFAOYSA-O
MW364.43 g/mol
LogP3.49
Rot. Bonds2

About [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium

[amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium (PubChem CID 6963111) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium.

Molecular Properties

Compound Name[amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium
PubChem CID6963111
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name[amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium
SMILESNC([NH2+]OC(=O)N1c2ccccc2Sc2ccccc21)=C1C=C[N-]C=C1
InChIInChI=1S/C19H15N4O2S/c20-18(13-9-11-21-12-10-13)22-25-19(24)23-14-5-1-3-7-16(14)26-17-8-4-2-6-15(17)23/h1-12,22H,20H2/q-1/p+1
InChIKeyDLQKNVHTQHKCHZ-UHFFFAOYSA-O
XLogP3.49
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
2-methylpropyl phenothiazine-10-carboxylate
CID 139765578
[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] phenothiazine-10-carboxylate
CID 6183468
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
cyclohexyl phenothiazine-10-carboxylate
CID 139765557
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2404896
2-[1-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate;hydrochloride
CID 23616951
2,2-dimethyl-1-phenothiazin-10-ylpropan-1-one;methane
CID 158923820
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135

Frequently Asked Questions

What is the IUPAC name of [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium?
The IUPAC name of [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium (CID 6963111) is [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium.
What is the SMILES notation for [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium?
The canonical SMILES for [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium is NC([NH2+]OC(=O)N1c2ccccc2Sc2ccccc21)=C1C=C[N-]C=C1.
What is the InChIKey of [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium?
The InChIKey is DLQKNVHTQHKCHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N4O2S/c20-18(13-9-11-21-12-10-13)22-25-19(24)23-14-5-1-3-7-16(14)26-17-8-4-2-6-15(17)23/h1-12,22H,20H2/q-1/p+1.
What are the key properties of [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium?
[amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium has a molecular weight of 364.43 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(pyridin-1-id-4-ylidene)methyl]-(phenothiazine-10-carbonyloxy)azanium is sourced from PubChem (CID 6963111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).