3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide

C11H12ClN2OS+ — CID 20721795

IUPAC3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide
SMILESCc1sc2cc(Cl)ccc2[n+]1CCC(N)=O
InChIInChI=1S/C11H11ClN2OS/c1-7-14(5-4-11(13)15)9-3-2-8(12)6-10(9)16-7/h2-3,6H,4-5H2,1H3,(H-,13,15)/p+1
InChIKeyUUZJZZLDWCNHMF-UHFFFAOYSA-O
MW255.75 g/mol
LogP2.03
Rot. Bonds3

About 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide

3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide (PubChem CID 20721795) has the molecular formula C11H12ClN2OS+ and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide.

Molecular Properties

Compound Name3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide
PubChem CID20721795
Molecular FormulaC11H12ClN2OS+
Molecular Weight255.75 g/mol
Exact Mass255.04
IUPAC Name3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide
SMILESCc1sc2cc(Cl)ccc2[n+]1CCC(N)=O
InChIInChI=1S/C11H11ClN2OS/c1-7-14(5-4-11(13)15)9-3-2-8(12)6-10(9)16-7/h2-3,6H,4-5H2,1H3,(H-,13,15)/p+1
InChIKeyUUZJZZLDWCNHMF-UHFFFAOYSA-O
XLogP2.03
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide?
The IUPAC name of 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide (CID 20721795) is 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide.
What is the SMILES notation for 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide?
The canonical SMILES for 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide is Cc1sc2cc(Cl)ccc2[n+]1CCC(N)=O.
What is the InChIKey of 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide?
The InChIKey is UUZJZZLDWCNHMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-14(5-4-11(13)15)9-3-2-8(12)6-10(9)16-7/h2-3,6H,4-5H2,1H3,(H-,13,15)/p+1.
What are the key properties of 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide?
3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide has a molecular weight of 255.75 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanamide is sourced from PubChem (CID 20721795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).