2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid

C16H13N3O4S — CID 11653075

IUPAC2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1c(SCc2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N3O4S/c20-15(21)9-18-14-7-6-12(19(22)23)8-13(14)17-16(18)24-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
InChIKeyRDMZKDZTDOQFSK-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.32
Rot. Bonds6

About 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid

2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid (PubChem CID 11653075) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
PubChem CID11653075
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1c(SCc2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N3O4S/c20-15(21)9-18-14-7-6-12(19(22)23)8-13(14)17-16(18)24-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
InChIKeyRDMZKDZTDOQFSK-UHFFFAOYSA-N
XLogP3.32
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
CID 140526436
N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide
CID 27209741
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 23800426
1-(2-methylphenyl)-5-nitro-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 143210366
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 4843098
1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid
CID 22906981
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid (CID 11653075) is 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid is O=C(O)Cn1c(SCc2ccccc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid?
The InChIKey is RDMZKDZTDOQFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-15(21)9-18-14-7-6-12(19(22)23)8-13(14)17-16(18)24-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid?
2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid has a molecular weight of 343.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 11653075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).