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

C20H24N3OS+ — CID 15993147

IUPACN-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
SMILESCCCCN1C(=Cc2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H23N3OS/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/p+1
InChIKeyVJLBBEYQVHCCQR-UHFFFAOYSA-O
MW354.50 g/mol
LogP4.18
Rot. Bonds5

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

N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 15993147) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
PubChem CID15993147
Molecular FormulaC20H24N3OS+
Molecular Weight354.50 g/mol
Exact Mass354.16
IUPAC NameN-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
SMILESCCCCN1C(=Cc2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H23N3OS/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/p+1
InChIKeyVJLBBEYQVHCCQR-UHFFFAOYSA-O
XLogP4.18
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide (CID 15993147) is N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide is CCCCN1C(=Cc2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is VJLBBEYQVHCCQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3OS/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/p+1.
What are the key properties of N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
N-[3-butyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 354.50 g/mol, XLogP of 4.18, 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 is sourced from PubChem (CID 15993147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).