6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione

C14H13ClFN3OS — CID 79234313

IUPAC6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1C(C)n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H13ClFN3OS/c1-6-13(8(3)20-18-6)7(2)19-12-5-10(16)9(15)4-11(12)17-14(19)21/h4-5,7H,1-3H3,(H,17,21)
InChIKeyHFMPTOHZTICITK-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.71
Rot. Bonds2

About 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione

6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 79234313) has the molecular formula C14H13ClFN3OS and a molecular weight of 325.80 g/mol. Its IUPAC name is 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID79234313
Molecular FormulaC14H13ClFN3OS
Molecular Weight325.80 g/mol
Exact Mass325.05
IUPAC Name6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1C(C)n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H13ClFN3OS/c1-6-13(8(3)20-18-6)7(2)19-12-5-10(16)9(15)4-11(12)17-14(19)21/h4-5,7H,1-3H3,(H,17,21)
InChIKeyHFMPTOHZTICITK-UHFFFAOYSA-N
XLogP4.71
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione (CID 79234313) is 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione is Cc1noc(C)c1C(C)n1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is HFMPTOHZTICITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3OS/c1-6-13(8(3)20-18-6)7(2)19-12-5-10(16)9(15)4-11(12)17-14(19)21/h4-5,7H,1-3H3,(H,17,21).
What are the key properties of 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 325.80 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 79234313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).