N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide

C14H9Br2N5O3S — CID 134124329

IUPACN-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ncc(Br)cc1Br
InChIInChI=1S/C14H9Br2N5O3S/c15-7-3-9(16)13(17-5-7)20-12(22)6-25-14-18-10-2-1-8(21(23)24)4-11(10)19-14/h1-5H,6H2,(H,18,19)(H,17,20,22)
InChIKeyCQAFVSFXRNVDSB-UHFFFAOYSA-N
MW487.13 g/mol
LogP4.12
Rot. Bonds5

About N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 134124329) has the molecular formula C14H9Br2N5O3S and a molecular weight of 487.13 g/mol. Its IUPAC name is N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID134124329
Molecular FormulaC14H9Br2N5O3S
Molecular Weight487.13 g/mol
Exact Mass484.88
IUPAC NameN-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ncc(Br)cc1Br
InChIInChI=1S/C14H9Br2N5O3S/c15-7-3-9(16)13(17-5-7)20-12(22)6-25-14-18-10-2-1-8(21(23)24)4-11(10)19-14/h1-5H,6H2,(H,18,19)(H,17,20,22)
InChIKeyCQAFVSFXRNVDSB-UHFFFAOYSA-N
XLogP4.12
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 73382383
N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 55531798
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
N-(5-bromo-2-pyridinyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 6498506
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 134124329) is N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ncc(Br)cc1Br.
What is the InChIKey of N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is CQAFVSFXRNVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N5O3S/c15-7-3-9(16)13(17-5-7)20-12(22)6-25-14-18-10-2-1-8(21(23)24)4-11(10)19-14/h1-5H,6H2,(H,18,19)(H,17,20,22).
What are the key properties of N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 487.13 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 134124329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).