2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole

C17H17N2S+ — CID 54587965

IUPAC2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
SMILESC=CCN1C(=Cc2cc[n+](C)cc2)Sc2ccccc21
InChIInChI=1S/C17H17N2S/c1-3-10-19-15-6-4-5-7-16(15)20-17(19)13-14-8-11-18(2)12-9-14/h3-9,11-13H,1,10H2,2H3/q+1
InChIKeyRNOXLOWOGZUEFZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.61
Rot. Bonds3

About 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole

2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole (PubChem CID 54587965) has the molecular formula C17H17N2S+ and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
PubChem CID54587965
Molecular FormulaC17H17N2S+
Molecular Weight281.40 g/mol
Exact Mass281.11
IUPAC Name2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
SMILESC=CCN1C(=Cc2cc[n+](C)cc2)Sc2ccccc21
InChIInChI=1S/C17H17N2S/c1-3-10-19-15-6-4-5-7-16(15)20-17(19)13-14-8-11-18(2)12-9-14/h3-9,11-13H,1,10H2,2H3/q+1
InChIKeyRNOXLOWOGZUEFZ-UHFFFAOYSA-N
XLogP3.61
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 24761605
CID 24761605
CID 9796255
CID 9796255
CID 9901453
CID 9901453
CID 24747118
CID 24747118
CID 24761363
CID 24761363
CID 5773027
CID 5773027
CID 10688467
CID 10688467
CID 11616557
CID 11616557
CID 24761362
CID 24761362
CID 134109512
CID 134109512
CID 236319
CID 236319
CID 10921283
CID 10921283

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?
The IUPAC name of 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole (CID 54587965) is 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?
The canonical SMILES for 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole is C=CCN1C(=Cc2cc[n+](C)cc2)Sc2ccccc21.
What is the InChIKey of 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?
The InChIKey is RNOXLOWOGZUEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2S/c1-3-10-19-15-6-4-5-7-16(15)20-17(19)13-14-8-11-18(2)12-9-14/h3-9,11-13H,1,10H2,2H3/q+1.
What are the key properties of 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?
2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole has a molecular weight of 281.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole is sourced from PubChem (CID 54587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).