5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione

C14H15N3O3S — CID 106374767

IUPAC5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(Cc3ncc(C)o3)c2cc1OC
InChIInChI=1S/C14H15N3O3S/c1-8-6-15-13(20-8)7-17-10-5-12(19-3)11(18-2)4-9(10)16-14(17)21/h4-6H,7H2,1-3H3,(H,16,21)
InChIKeyWUIQKLCALIHTLG-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.06
Rot. Bonds4

About 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione

5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 106374767) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID106374767
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(Cc3ncc(C)o3)c2cc1OC
InChIInChI=1S/C14H15N3O3S/c1-8-6-15-13(20-8)7-17-10-5-12(19-3)11(18-2)4-9(10)16-14(17)21/h4-6H,7H2,1-3H3,(H,16,21)
InChIKeyWUIQKLCALIHTLG-UHFFFAOYSA-N
XLogP3.06
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 83006080
3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 106374780
3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008809
5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184973
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83006093
1-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106373255
6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 106389027
5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 83003033
6-hydroxy-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4-dione
CID 106377411
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione (CID 106374767) is 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(Cc3ncc(C)o3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is WUIQKLCALIHTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-6-15-13(20-8)7-17-10-5-12(19-3)11(18-2)4-9(10)16-14(17)21/h4-6H,7H2,1-3H3,(H,16,21).
What are the key properties of 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione?
5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 305.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106374767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).