2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole

C19H23N2S+ — CID 54587964

IUPAC2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole
SMILESCCCC[n+]1ccccc1C=C1Sc2ccccc2N1CC
InChIInChI=1S/C19H23N2S/c1-3-5-13-20-14-9-8-10-16(20)15-19-21(4-2)17-11-6-7-12-18(17)22-19/h6-12,14-15H,3-5,13H2,1-2H3/q+1
InChIKeyRBFSIIZMNMFBME-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.70
Rot. Bonds5

About 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole

2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 54587964) has the molecular formula C19H23N2S+ and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole
PubChem CID54587964
Molecular FormulaC19H23N2S+
Molecular Weight311.47 g/mol
Exact Mass311.16
IUPAC Name2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole
SMILESCCCC[n+]1ccccc1C=C1Sc2ccccc2N1CC
InChIInChI=1S/C19H23N2S/c1-3-5-13-20-14-9-8-10-16(20)15-19-21(4-2)17-11-6-7-12-18(17)22-19/h6-12,14-15H,3-5,13H2,1-2H3/q+1
InChIKeyRBFSIIZMNMFBME-UHFFFAOYSA-N
XLogP4.70
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.70
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 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole (CID 54587964) is 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole is CCCC[n+]1ccccc1C=C1Sc2ccccc2N1CC.
What is the InChIKey of 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is RBFSIIZMNMFBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2S/c1-3-5-13-20-14-9-8-10-16(20)15-19-21(4-2)17-11-6-7-12-18(17)22-19/h6-12,14-15H,3-5,13H2,1-2H3/q+1.
What are the key properties of 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole?
2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 311.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 54587964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).