S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate

C14H8BrN3O4S — CID 126397228

IUPACS-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate
SMILESO=C(Sc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1cc(Br)ccc1O
InChIInChI=1S/C14H8BrN3O4S/c15-7-1-4-12(19)9(5-7)13(20)23-14-16-10-3-2-8(18(21)22)6-11(10)17-14/h1-6,19H,(H,16,17)
InChIKeyRHFFWTSZXBZCPH-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.87
Rot. Bonds3

About S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate

S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate (PubChem CID 126397228) has the molecular formula C14H8BrN3O4S and a molecular weight of 394.21 g/mol. Its IUPAC name is S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate.

Molecular Properties

Compound NameS-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate
PubChem CID126397228
Molecular FormulaC14H8BrN3O4S
Molecular Weight394.21 g/mol
Exact Mass392.94
IUPAC NameS-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate
SMILESO=C(Sc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1cc(Br)ccc1O
InChIInChI=1S/C14H8BrN3O4S/c15-7-1-4-12(19)9(5-7)13(20)23-14-16-10-3-2-8(18(21)22)6-11(10)17-14/h1-6,19H,(H,16,17)
InChIKeyRHFFWTSZXBZCPH-UHFFFAOYSA-N
XLogP3.87
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.87
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
CID 23853066
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626
S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate
CID 126394921
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 73382383
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712

Frequently Asked Questions

What is the IUPAC name of S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate?
The IUPAC name of S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate (CID 126397228) is S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate.
What is the SMILES notation for S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate?
The canonical SMILES for S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate is O=C(Sc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1cc(Br)ccc1O.
What is the InChIKey of S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate?
The InChIKey is RHFFWTSZXBZCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O4S/c15-7-1-4-12(19)9(5-7)13(20)23-14-16-10-3-2-8(18(21)22)6-11(10)17-14/h1-6,19H,(H,16,17).
What are the key properties of S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate?
S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate has a molecular weight of 394.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-nitro-1H-benzimidazol-2-yl) 5-bromo-2-hydroxybenzenecarbothioate is sourced from PubChem (CID 126397228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).