(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide

C19H16IN3O2S — CID 134124067

IUPAC(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc([N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C19H16N3O2S.HI/c1-20-10-9-13(15-5-3-4-6-16(15)20)11-19-21(2)17-8-7-14(22(23)24)12-18(17)25-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyGNZVTIBMSMAMOP-UHFFFAOYSA-M
MW477.33 g/mol
LogP1.12
Rot. Bonds2

About (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide

(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide (PubChem CID 134124067) has the molecular formula C19H16IN3O2S and a molecular weight of 477.33 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
PubChem CID134124067
Molecular FormulaC19H16IN3O2S
Molecular Weight477.33 g/mol
Exact Mass477.00
IUPAC Name(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc([N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C19H16N3O2S.HI/c1-20-10-9-13(15-5-3-4-6-16(15)20)11-19-21(2)17-8-7-14(22(23)24)12-18(17)25-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyGNZVTIBMSMAMOP-UHFFFAOYSA-M
XLogP1.12
TPSA50.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
CID 158713482
(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134100946
(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
CID 134124052
(2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid
CID 59832377
3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 45379288
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315
(2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine
CID 20608345
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
(2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 46912717
1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole
CID 163215981
(2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
CID 140623473

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide (CID 134124067) is (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide is CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc([N+](=O)[O-])ccc21.[I-].
What is the InChIKey of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide?
The InChIKey is GNZVTIBMSMAMOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N3O2S.HI/c1-20-10-9-13(15-5-3-4-6-16(15)20)11-19-21(2)17-8-7-14(22(23)24)12-18(17)25-19;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide?
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide has a molecular weight of 477.33 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide is sourced from PubChem (CID 134124067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).