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

C11H7F2N3OS — CID 106419518

IUPAC5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(Cc3ccno3)c2c1
InChIInChI=1S/C11H7F2N3OS/c12-6-3-8(13)10-9(4-6)16(11(18)15-10)5-7-1-2-14-17-7/h1-4H,5H2,(H,15,18)
InChIKeyOHFGFBGUADZQCA-UHFFFAOYSA-N
MW267.26 g/mol
LogP3.01
Rot. Bonds2

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

5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 106419518) has the molecular formula C11H7F2N3OS and a molecular weight of 267.26 g/mol. Its IUPAC name is 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID106419518
Molecular FormulaC11H7F2N3OS
Molecular Weight267.26 g/mol
Exact Mass267.03
IUPAC Name5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(Cc3ccno3)c2c1
InChIInChI=1S/C11H7F2N3OS/c12-6-3-8(13)10-9(4-6)16(11(18)15-10)5-7-1-2-14-17-7/h1-4H,5H2,(H,15,18)
InChIKeyOHFGFBGUADZQCA-UHFFFAOYSA-N
XLogP3.01
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
5,7-difluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 113325591
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 106421392
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 113325556
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione (CID 106419518) is 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione is Fc1cc(F)c2[nH]c(=S)n(Cc3ccno3)c2c1.
What is the InChIKey of 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is OHFGFBGUADZQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3OS/c12-6-3-8(13)10-9(4-6)16(11(18)15-10)5-7-1-2-14-17-7/h1-4H,5H2,(H,15,18).
What are the key properties of 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 267.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).