ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate

C13H12Br4N2O2S — CID 57391986

IUPACethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
InChIInChI=1S/C13H12Br4N2O2S/c1-3-21-6(20)4-5-22-13-18-11-9(16)7(14)8(15)10(17)12(11)19(13)2/h3-5H2,1-2H3
InChIKeyQCNGIVOPZFUFFZ-UHFFFAOYSA-N
MW579.93 g/mol
LogP5.67
Rot. Bonds5

About ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate

ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate (PubChem CID 57391986) has the molecular formula C13H12Br4N2O2S and a molecular weight of 579.93 g/mol. Its IUPAC name is ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate
PubChem CID57391986
Molecular FormulaC13H12Br4N2O2S
Molecular Weight579.93 g/mol
Exact Mass575.74
IUPAC Nameethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
InChIInChI=1S/C13H12Br4N2O2S/c1-3-21-6(20)4-5-22-13-18-11-9(16)7(14)8(15)10(17)12(11)19(13)2/h3-5H2,1-2H3
InChIKeyQCNGIVOPZFUFFZ-UHFFFAOYSA-N
XLogP5.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.93
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 56968173
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
CID 166660845
ethyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920911
ethyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920837
ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
CID 91102227
butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 110189218
ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate
CID 15890569
ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3705462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate (CID 57391986) is ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate is CCOC(=O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C.
What is the InChIKey of ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate?
The InChIKey is QCNGIVOPZFUFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br4N2O2S/c1-3-21-6(20)4-5-22-13-18-11-9(16)7(14)8(15)10(17)12(11)19(13)2/h3-5H2,1-2H3.
What are the key properties of ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate?
ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate has a molecular weight of 579.93 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate is sourced from PubChem (CID 57391986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).