7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione

C12H11N3O2S — CID 106419496

IUPAC7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2Cc1ccno1
InChIInChI=1S/C12H11N3O2S/c1-16-10-4-2-3-9-11(10)14-12(18)15(9)7-8-5-6-13-17-8/h2-6H,7H2,1H3,(H,14,18)
InChIKeyRMXGLZXDWDYDFC-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.74
Rot. Bonds3

About 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione

7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 106419496) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID106419496
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2Cc1ccno1
InChIInChI=1S/C12H11N3O2S/c1-16-10-4-2-3-9-11(10)14-12(18)15(9)7-8-5-6-13-17-8/h2-6H,7H2,1H3,(H,14,18)
InChIKeyRMXGLZXDWDYDFC-UHFFFAOYSA-N
XLogP2.74
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 113392992
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
CID 106405729
7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414256
7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106896817
7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62990878
3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 106374780
3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113393505
3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 106421392

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione (CID 106419496) is 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione is COc1cccc2c1[nH]c(=S)n2Cc1ccno1.
What is the InChIKey of 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is RMXGLZXDWDYDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-16-10-4-2-3-9-11(10)14-12(18)15(9)7-8-5-6-13-17-8/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 261.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).