[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

C16H15N2O2S- — CID 135720505

IUPAC[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESCC1CC(=C2C=CC(=[N+]([O-])[O-])C=C2)Nc2ccccc2S1
InChIInChI=1S/C16H15N2O2S/c1-11-10-15(12-6-8-13(9-7-12)18(19)20)17-14-4-2-3-5-16(14)21-11/h2-9,11,17H,10H2,1H3/q-1
InChIKeyLGWUIPZXPVUHBF-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.81
Rot. Bonds

About [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (PubChem CID 135720505) has the molecular formula C16H15N2O2S- and a molecular weight of 299.38 g/mol. Its IUPAC name is [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
PubChem CID135720505
Molecular FormulaC16H15N2O2S-
Molecular Weight299.38 g/mol
Exact Mass299.09
IUPAC Name[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESCC1CC(=C2C=CC(=[N+]([O-])[O-])C=C2)Nc2ccccc2S1
InChIInChI=1S/C16H15N2O2S/c1-11-10-15(12-6-8-13(9-7-12)18(19)20)17-14-4-2-3-5-16(14)21-11/h2-9,11,17H,10H2,1H3/q-1
InChIKeyLGWUIPZXPVUHBF-UHFFFAOYSA-N
XLogP3.81
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.81
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'}

Analyze [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The IUPAC name of [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (CID 135720505) is [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.
What is the SMILES notation for [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The canonical SMILES for [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is CC1CC(=C2C=CC(=[N+]([O-])[O-])C=C2)Nc2ccccc2S1.
What is the InChIKey of [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The InChIKey is LGWUIPZXPVUHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O2S/c1-11-10-15(12-6-8-13(9-7-12)18(19)20)17-14-4-2-3-5-16(14)21-11/h2-9,11,17H,10H2,1H3/q-1.
What are the key properties of [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium has a molecular weight of 299.38 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is sourced from PubChem (CID 135720505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).