3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione

C15H17N3O2S — CID 106374780

IUPAC3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
SMILESCc1cnc(Cn2c(=S)[nH]c3c(OC(C)C)cccc32)o1
InChIInChI=1S/C15H17N3O2S/c1-9(2)19-12-6-4-5-11-14(12)17-15(21)18(11)8-13-16-7-10(3)20-13/h4-7,9H,8H2,1-3H3,(H,17,21)
InChIKeyXQGVTOWPSLQHDP-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.83
Rot. Bonds4

About 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione

3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione (PubChem CID 106374780) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
PubChem CID106374780
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
SMILESCc1cnc(Cn2c(=S)[nH]c3c(OC(C)C)cccc32)o1
InChIInChI=1S/C15H17N3O2S/c1-9(2)19-12-6-4-5-11-14(12)17-15(21)18(11)8-13-16-7-10(3)20-13/h4-7,9H,8H2,1-3H3,(H,17,21)
InChIKeyXQGVTOWPSLQHDP-UHFFFAOYSA-N
XLogP3.83
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113393505
3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113465801
5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106374767
7-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 106389024
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
CID 106374675
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
2-[[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375657
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 114180807
7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106896817
7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 114041539
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione (CID 106374780) is 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione is Cc1cnc(Cn2c(=S)[nH]c3c(OC(C)C)cccc32)o1.
What is the InChIKey of 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The InChIKey is XQGVTOWPSLQHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9(2)19-12-6-4-5-11-14(12)17-15(21)18(11)8-13-16-7-10(3)20-13/h4-7,9H,8H2,1-3H3,(H,17,21).
What are the key properties of 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione?
3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione has a molecular weight of 303.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 106374780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).