ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate

C13H14BrFN2O2S — CID 116737759

IUPACethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H14BrFN2O2S/c1-2-19-12(18)4-3-5-17-11-6-8(14)9(15)7-10(11)16-13(17)20/h6-7H,2-5H2,1H3,(H,16,20)
InChIKeyVHHWUYNPPQLTLC-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate

ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate (PubChem CID 116737759) has the molecular formula C13H14BrFN2O2S and a molecular weight of 361.24 g/mol. Its IUPAC name is ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
PubChem CID116737759
Molecular FormulaC13H14BrFN2O2S
Molecular Weight361.24 g/mol
Exact Mass359.99
IUPAC Nameethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H14BrFN2O2S/c1-2-19-12(18)4-3-5-17-11-6-8(14)9(15)7-10(11)16-13(17)20/h6-7H,2-5H2,1H3,(H,16,20)
InChIKeyVHHWUYNPPQLTLC-UHFFFAOYSA-N
XLogP3.94
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.94
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

ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
CID 79296289
ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate
CID 66088450
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 116737698
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
ethyl 4-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)butanoate
CID 79289071
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate (CID 116737759) is ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate is CCOC(=O)CCCn1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The InChIKey is VHHWUYNPPQLTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2S/c1-2-19-12(18)4-3-5-17-11-6-8(14)9(15)7-10(11)16-13(17)20/h6-7H,2-5H2,1H3,(H,16,20).
What are the key properties of ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate has a molecular weight of 361.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate is sourced from PubChem (CID 116737759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).