ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate

C12H10Br4N2O2S — CID 56968173

IUPACethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C12H10Br4N2O2S/c1-2-20-5(19)3-4-21-12-17-10-8(15)6(13)7(14)9(16)11(10)18-12/h2-4H2,1H3,(H,17,18)
InChIKeyPVKXBVFJITVOTN-UHFFFAOYSA-N
MW565.91 g/mol
LogP5.66
Rot. Bonds5

About ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate

ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate (PubChem CID 56968173) has the molecular formula C12H10Br4N2O2S and a molecular weight of 565.91 g/mol. Its IUPAC name is ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate
PubChem CID56968173
Molecular FormulaC12H10Br4N2O2S
Molecular Weight565.91 g/mol
Exact Mass561.72
IUPAC Nameethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C12H10Br4N2O2S/c1-2-20-5(19)3-4-21-12-17-10-8(15)6(13)7(14)9(16)11(10)18-12/h2-4H2,1H3,(H,17,18)
InChIKeyPVKXBVFJITVOTN-UHFFFAOYSA-N
XLogP5.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-methylbenzimidazol-2-yl)sulfanylpropanoate
CID 57391986
ethyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920911
2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 16637351
ethyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920837
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
ethyl 3-[(2,4-dioxo-1,5-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 165041906
ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 71296297
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
CID 166660845
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
CID 91102227

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate (CID 56968173) is ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate is CCOC(=O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1.
What is the InChIKey of ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The InChIKey is PVKXBVFJITVOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br4N2O2S/c1-2-20-5(19)3-4-21-12-17-10-8(15)6(13)7(14)9(16)11(10)18-12/h2-4H2,1H3,(H,17,18).
What are the key properties of ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate?
ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate has a molecular weight of 565.91 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 56968173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).