(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C16H17N2S+ — CID 6010442

IUPAC(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2
InChIInChI=1S/C16H17N2S/c1-12-7-8-15-14(10-12)18(3)16(19-15)11-13-6-4-5-9-17(13)2/h4-11H,1-3H3/q+1
InChIKeyMZPFILZBJZGYHV-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.36
Rot. Bonds1

About (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole

(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 6010442) has the molecular formula C16H17N2S+ and a molecular weight of 269.39 g/mol. Its IUPAC name is (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID6010442
Molecular FormulaC16H17N2S+
Molecular Weight269.39 g/mol
Exact Mass269.11
IUPAC Name(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2
InChIInChI=1S/C16H17N2S/c1-12-7-8-15-14(10-12)18(3)16(19-15)11-13-6-4-5-9-17(13)2/h4-11H,1-3H3/q+1
InChIKeyMZPFILZBJZGYHV-UHFFFAOYSA-N
XLogP3.36
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 6010442) is (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.
What is the InChIKey of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is MZPFILZBJZGYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2S/c1-12-7-8-15-14(10-12)18(3)16(19-15)11-13-6-4-5-9-17(13)2/h4-11H,1-3H3/q+1.
What are the key properties of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 269.39 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 6010442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).