methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate

C17H13BrN2O3S — CID 166039175

IUPACmethyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Cn2c(=S)[nH]c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H13BrN2O3S/c1-23-16(22)11-4-2-10(3-5-11)15(21)9-20-14-7-6-12(18)8-13(14)19-17(20)24/h2-8H,9H2,1H3,(H,19,24)
InChIKeyHWTXDAGDBZNAGN-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.13
Rot. Bonds4

About methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate

methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate (PubChem CID 166039175) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate
PubChem CID166039175
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Namemethyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Cn2c(=S)[nH]c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H13BrN2O3S/c1-23-16(22)11-4-2-10(3-5-11)15(21)9-20-14-7-6-12(18)8-13(14)19-17(20)24/h2-8H,9H2,1H3,(H,19,24)
InChIKeyHWTXDAGDBZNAGN-UHFFFAOYSA-N
XLogP4.13
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 43659891
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236013
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 65245633
methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate
CID 156856934
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
CID 156856886

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate?
The IUPAC name of methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate (CID 166039175) is methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate?
The canonical SMILES for methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate is COC(=O)c1ccc(C(=O)Cn2c(=S)[nH]c3cc(Br)ccc32)cc1.
What is the InChIKey of methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate?
The InChIKey is HWTXDAGDBZNAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-23-16(22)11-4-2-10(3-5-11)15(21)9-20-14-7-6-12(18)8-13(14)19-17(20)24/h2-8H,9H2,1H3,(H,19,24).
What are the key properties of methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate?
methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate has a molecular weight of 405.27 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate is sourced from PubChem (CID 166039175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).