dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium

C21H17N2O3S- — CID 135720452

IUPACdioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium
SMILESO=S1c2ccccc2NC(=C2C=CC(=[N+]([O-])[O-])C=C2)CC1c1ccccc1
InChIInChI=1S/C21H17N2O3S/c24-23(25)17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)27(26)20-9-5-4-8-18(20)22-19/h1-13,21-22H,14H2/q-1
InChIKeyNXPMGFLOJZCTPE-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.18
Rot. Bonds1

About dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium

dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 135720452) has the molecular formula C21H17N2O3S- and a molecular weight of 377.45 g/mol. Its IUPAC name is dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID135720452
Molecular FormulaC21H17N2O3S-
Molecular Weight377.45 g/mol
Exact Mass377.10
IUPAC Namedioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium
SMILESO=S1c2ccccc2NC(=C2C=CC(=[N+]([O-])[O-])C=C2)CC1c1ccccc1
InChIInChI=1S/C21H17N2O3S/c24-23(25)17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)27(26)20-9-5-4-8-18(20)22-19/h1-13,21-22H,14H2/q-1
InChIKeyNXPMGFLOJZCTPE-UHFFFAOYSA-N
XLogP4.18
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 135720505
[4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 135720779
(2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
CID 100926942
[4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 135720758
(1S)-3-phenyl-4H-1lambda4,2,4-benzothiadiazine 1-oxide
CID 11413817
(1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide
CID 11031720
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 738643
(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one
CID 102384441
(2R,3R,4R)-4-ethenyl-3-nitro-2-phenyloxolane
CID 135041702
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1257195

Frequently Asked Questions

What is the IUPAC name of dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium (CID 135720452) is dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium is O=S1c2ccccc2NC(=C2C=CC(=[N+]([O-])[O-])C=C2)CC1c1ccccc1.
What is the InChIKey of dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is NXPMGFLOJZCTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O3S/c24-23(25)17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)27(26)20-9-5-4-8-18(20)22-19/h1-13,21-22H,14H2/q-1.
What are the key properties of dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium?
dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 377.45 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 135720452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).