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

C18H20N3OS+ — CID 6010438

IUPACN-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
SMILESCCN1/C(=C/c2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C18H19N3OS/c1-4-21-16-9-8-14(19-13(2)22)11-17(16)23-18(21)12-15-7-5-6-10-20(15)3/h5-12H,4H2,1-3H3/p+1
InChIKeyBKFAVCAMHKFIGW-UHFFFAOYSA-O
MW326.45 g/mol
LogP3.40
Rot. Bonds3

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

N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 6010438) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
PubChem CID6010438
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC NameN-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
SMILESCCN1/C(=C/c2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C18H19N3OS/c1-4-21-16-9-8-14(19-13(2)22)11-17(16)23-18(21)12-15-7-5-6-10-20(15)3/h5-12H,4H2,1-3H3/p+1
InChIKeyBKFAVCAMHKFIGW-UHFFFAOYSA-O
XLogP3.40
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.40
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-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide (CID 6010438) is N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide is CCN1/C(=C/c2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is BKFAVCAMHKFIGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-4-21-16-9-8-14(19-13(2)22)11-17(16)23-18(21)12-15-7-5-6-10-20(15)3/h5-12H,4H2,1-3H3/p+1.
What are the key properties of N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?
N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 326.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 6010438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).