7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

C12H10FN3S2 — CID 63823899

IUPAC7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2CCc1cscn1
InChIInChI=1S/C12H10FN3S2/c13-9-2-1-3-10-11(9)15-12(17)16(10)5-4-8-6-18-7-14-8/h1-3,6-7H,4-5H2,(H,15,17)
InChIKeySBGFZVTXIVZBEX-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.54
Rot. Bonds3

About 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 63823899) has the molecular formula C12H10FN3S2 and a molecular weight of 279.37 g/mol. Its IUPAC name is 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID63823899
Molecular FormulaC12H10FN3S2
Molecular Weight279.37 g/mol
Exact Mass279.03
IUPAC Name7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2CCc1cscn1
InChIInChI=1S/C12H10FN3S2/c13-9-2-1-3-10-11(9)15-12(17)16(10)5-4-8-6-18-7-14-8/h1-3,6-7H,4-5H2,(H,15,17)
InChIKeySBGFZVTXIVZBEX-UHFFFAOYSA-N
XLogP3.54
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.54
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 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (CID 63823899) is 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is Fc1cccc2c1[nH]c(=S)n2CCc1cscn1.
What is the InChIKey of 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is SBGFZVTXIVZBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3S2/c13-9-2-1-3-10-11(9)15-12(17)16(10)5-4-8-6-18-7-14-8/h1-3,6-7H,4-5H2,(H,15,17).
What are the key properties of 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 279.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63823899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).