(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C25H22IN3OS — CID 87227418

IUPAC(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccc2c(c1)c(/C=C1/Sc3ccccc3N1C)nc(-c1ccccc1)[n+]2C.[I-]
InChIInChI=1S/C25H22N3OS.HI/c1-27-22-11-7-8-12-23(22)30-24(27)16-20-19-15-18(29-3)13-14-21(19)28(2)25(26-20)17-9-5-4-6-10-17;/h4-16H,1-3H3;1H/q+1;/p-1
InChIKeyPMRRBIRNHYDRRQ-UHFFFAOYSA-M
MW539.44 g/mol
LogP2.28
Rot. Bonds3

About (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 87227418) has the molecular formula C25H22IN3OS and a molecular weight of 539.44 g/mol. Its IUPAC name is (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID87227418
Molecular FormulaC25H22IN3OS
Molecular Weight539.44 g/mol
Exact Mass539.05
IUPAC Name(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccc2c(c1)c(/C=C1/Sc3ccccc3N1C)nc(-c1ccccc1)[n+]2C.[I-]
InChIInChI=1S/C25H22N3OS.HI/c1-27-22-11-7-8-12-23(22)30-24(27)16-20-19-15-18(29-3)13-14-21(19)28(2)25(26-20)17-9-5-4-6-10-17;/h4-16H,1-3H3;1H/q+1;/p-1
InChIKeyPMRRBIRNHYDRRQ-UHFFFAOYSA-M
XLogP2.28
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide 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

4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium
CID 66830829
4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 172948432
[N-[4-[6,7-dimethoxy-1-methyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-C-methylcarbonimidoyl]azanide
CID 72720504
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
3-methoxy-10-methylphenothiazine
CID 18761115
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 131955257
2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride
CID 66991750
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile
CID 135471799
3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66830890
(2Z)-6-methoxy-2-[(2E,4E,6E)-7-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-3-methyl-1,3-benzothiazole
CID 122534805

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 87227418) is (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is COc1ccc2c(c1)c(/C=C1/Sc3ccccc3N1C)nc(-c1ccccc1)[n+]2C.[I-].
What is the InChIKey of (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is PMRRBIRNHYDRRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N3OS.HI/c1-27-22-11-7-8-12-23(22)30-24(27)16-20-19-15-18(29-3)13-14-21(19)28(2)25(26-20)17-9-5-4-6-10-17;/h4-16H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 539.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 87227418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).