N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride

C15H14ClN3O2S — CID 2884678

IUPACN-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cccc(CO)c1)Nc1nc2ccccc2s1.[Cl-]
InChIInChI=1S/C15H13N3O2S.ClH/c19-10-11-4-3-7-18(8-11)9-14(20)17-15-16-12-5-1-2-6-13(12)21-15;/h1-8,19H,9-10H2;1H
InChIKeySQOFINUVLJBQIT-UHFFFAOYSA-N
MW335.82 g/mol
LogP-1.28
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride

N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride (PubChem CID 2884678) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride
PubChem CID2884678
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cccc(CO)c1)Nc1nc2ccccc2s1.[Cl-]
InChIInChI=1S/C15H13N3O2S.ClH/c19-10-11-4-3-7-18(8-11)9-14(20)17-15-16-12-5-1-2-6-13(12)21-15;/h1-8,19H,9-10H2;1H
InChIKeySQOFINUVLJBQIT-UHFFFAOYSA-N
XLogP-1.28
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride (CID 2884678) is N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride is O=C(C[n+]1cccc(CO)c1)Nc1nc2ccccc2s1.[Cl-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride?
The InChIKey is SQOFINUVLJBQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.ClH/c19-10-11-4-3-7-18(8-11)9-14(20)17-15-16-12-5-1-2-6-13(12)21-15;/h1-8,19H,9-10H2;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride?
N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride has a molecular weight of 335.82 g/mol, XLogP of -1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 2884678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).