N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide

C20H24IN3OS — CID 54581976

IUPACN-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide
SMILESCCCCN1C(=Cc2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21.[I-]
InChIInChI=1S/C20H23N3OS.HI/c1-4-5-12-23-18-10-9-16(21-15(2)24)13-19(18)25-20(23)14-17-8-6-7-11-22(17)3;/h6-11,13-14H,4-5,12H2,1-3H3;1H
InChIKeyAYKPPRRWMUQXRL-UHFFFAOYSA-N
MW481.40 g/mol
LogP1.18
Rot. Bonds5

About N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide

N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide (PubChem CID 54581976) has the molecular formula C20H24IN3OS and a molecular weight of 481.40 g/mol. Its IUPAC name is N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide.

Molecular Properties

Compound NameN-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide
PubChem CID54581976
Molecular FormulaC20H24IN3OS
Molecular Weight481.40 g/mol
Exact Mass481.07
IUPAC NameN-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide
SMILESCCCCN1C(=Cc2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21.[I-]
InChIInChI=1S/C20H23N3OS.HI/c1-4-5-12-23-18-10-9-16(21-15(2)24)13-19(18)25-20(23)14-17-8-6-7-11-22(17)3;/h6-11,13-14H,4-5,12H2,1-3H3;1H
InChIKeyAYKPPRRWMUQXRL-UHFFFAOYSA-N
XLogP1.18
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide?
The IUPAC name of N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide (CID 54581976) is N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide.
What is the SMILES notation for N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide?
The canonical SMILES for N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide is CCCCN1C(=Cc2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21.[I-].
What is the InChIKey of N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide?
The InChIKey is AYKPPRRWMUQXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS.HI/c1-4-5-12-23-18-10-9-16(21-15(2)24)13-19(18)25-20(23)14-17-8-6-7-11-22(17)3;/h6-11,13-14H,4-5,12H2,1-3H3;1H.
What are the key properties of N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide?
N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide has a molecular weight of 481.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide iodide is sourced from PubChem (CID 54581976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).