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

C12H9ClFN3S2 — CID 66078864

IUPAC6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCc1nccs1
InChIInChI=1S/C12H9ClFN3S2/c13-7-5-9-10(6-8(7)14)17(12(18)16-9)3-1-11-15-2-4-19-11/h2,4-6H,1,3H2,(H,16,18)
InChIKeyUSVFCSRCSLNVSX-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.19
Rot. Bonds3

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

6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 66078864) has the molecular formula C12H9ClFN3S2 and a molecular weight of 313.81 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID66078864
Molecular FormulaC12H9ClFN3S2
Molecular Weight313.81 g/mol
Exact Mass312.99
IUPAC Name6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCc1nccs1
InChIInChI=1S/C12H9ClFN3S2/c13-7-5-9-10(6-8(7)14)17(12(18)16-9)3-1-11-15-2-4-19-11/h2,4-6H,1,3H2,(H,16,18)
InChIKeyUSVFCSRCSLNVSX-UHFFFAOYSA-N
XLogP4.19
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.19
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

6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 103592296
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 66078623
6-chloro-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66079046
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405596
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66078281

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 66078864) is 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2CCc1nccs1.
What is the InChIKey of 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is USVFCSRCSLNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3S2/c13-7-5-9-10(6-8(7)14)17(12(18)16-9)3-1-11-15-2-4-19-11/h2,4-6H,1,3H2,(H,16,18).
What are the key properties of 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 313.81 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66078864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).