2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid

C16H13N3O4S — CID 57371568

IUPAC2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C16H13N3O4S/c20-15(21)14(8-10-4-2-1-3-5-10)24-16-17-12-7-6-11(19(22)23)9-13(12)18-16/h1-7,9,14H,8H2,(H,17,18)(H,20,21)
InChIKeyRFHDAGMLVTYXLT-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.26
Rot. Bonds6

About 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid

2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid (PubChem CID 57371568) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
PubChem CID57371568
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C16H13N3O4S/c20-15(21)14(8-10-4-2-1-3-5-10)24-16-17-12-7-6-11(19(22)23)9-13(12)18-16/h1-7,9,14H,8H2,(H,17,18)(H,20,21)
InChIKeyRFHDAGMLVTYXLT-UHFFFAOYSA-N
XLogP3.26
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982670
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 28874019
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid (CID 57371568) is 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Sc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
The InChIKey is RFHDAGMLVTYXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-15(21)14(8-10-4-2-1-3-5-10)24-16-17-12-7-6-11(19(22)23)9-13(12)18-16/h1-7,9,14H,8H2,(H,17,18)(H,20,21).
What are the key properties of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid has a molecular weight of 343.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 57371568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).