5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one

C13H14N4OS — CID 110491594

IUPAC5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one
SMILESCc1csc(CCn2c(=O)[nH]c3ccc(N)cc32)n1
InChIInChI=1S/C13H14N4OS/c1-8-7-19-12(15-8)4-5-17-11-6-9(14)2-3-10(11)16-13(17)18/h2-3,6-7H,4-5,14H2,1H3,(H,16,18)
InChIKeyWHRJBSXVKOCKIQ-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.92
Rot. Bonds3

About 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one

5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one (PubChem CID 110491594) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one
PubChem CID110491594
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one
SMILESCc1csc(CCn2c(=O)[nH]c3ccc(N)cc32)n1
InChIInChI=1S/C13H14N4OS/c1-8-7-19-12(15-8)4-5-17-11-6-9(14)2-3-10(11)16-13(17)18/h2-3,6-7H,4-5,14H2,1H3,(H,16,18)
InChIKeyWHRJBSXVKOCKIQ-UHFFFAOYSA-N
XLogP1.92
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one (CID 110491594) is 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one is Cc1csc(CCn2c(=O)[nH]c3ccc(N)cc32)n1.
What is the InChIKey of 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one?
The InChIKey is WHRJBSXVKOCKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-7-19-12(15-8)4-5-17-11-6-9(14)2-3-10(11)16-13(17)18/h2-3,6-7H,4-5,14H2,1H3,(H,16,18).
What are the key properties of 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one?
5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one has a molecular weight of 274.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 110491594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).