[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium

C17H15N4O2S+ — CID 58859020

IUPAC[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium
SMILESC=[N+]=C(Nc1cccc(C(=O)O)c1)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N4O2S/c1-18-17(19-12-6-4-5-11(9-12)16(22)23)24-10-15-20-13-7-2-3-8-14(13)21-15/h2-9H,1,10H2,(H2,20,21,22,23)/p+1
InChIKeyFKOJCYISNLRQAB-UHFFFAOYSA-O
MW339.40 g/mol
LogP2.73
Rot. Bonds4

About [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium

[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium (PubChem CID 58859020) has the molecular formula C17H15N4O2S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium.

Molecular Properties

Compound Name[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium
PubChem CID58859020
Molecular FormulaC17H15N4O2S+
Molecular Weight339.40 g/mol
Exact Mass339.09
IUPAC Name[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium
SMILESC=[N+]=C(Nc1cccc(C(=O)O)c1)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N4O2S/c1-18-17(19-12-6-4-5-11(9-12)16(22)23)24-10-15-20-13-7-2-3-8-14(13)21-15/h2-9H,1,10H2,(H2,20,21,22,23)/p+1
InChIKeyFKOJCYISNLRQAB-UHFFFAOYSA-O
XLogP2.73
TPSA92.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300873
3-[[3-[[2-(1H-benzimidazol-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 70347028
S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
CID 45109754
N-(3-acetylphenyl)-1H-benzimidazole-2-carboxamide
CID 110468819
ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
CID 34202274
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
CID 135393737
3-(3-acetylphenyl)-1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzylurea
CID 1454656
3-[3-(1H-benzimidazol-2-yl)propanoylamino]-N,N-diethylbenzamide
CID 35955630
N-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 30476399
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]propanamide
CID 20933779
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
3-aminobenzoic acid;1H-benzimidazol-2-amine
CID 23298600

Frequently Asked Questions

What is the IUPAC name of [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium?
The IUPAC name of [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium (CID 58859020) is [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium.
What is the SMILES notation for [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium?
The canonical SMILES for [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium is C=[N+]=C(Nc1cccc(C(=O)O)c1)SCc1nc2ccccc2[nH]1.
What is the InChIKey of [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium?
The InChIKey is FKOJCYISNLRQAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4O2S/c1-18-17(19-12-6-4-5-11(9-12)16(22)23)24-10-15-20-13-7-2-3-8-14(13)21-15/h2-9H,1,10H2,(H2,20,21,22,23)/p+1.
What are the key properties of [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium?
[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium has a molecular weight of 339.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium is sourced from PubChem (CID 58859020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).