[[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate

C16H12N4O3S — CID 123337344

IUPAC[[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C#N)c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C16H12N4O3S/c1-24(21,22)23-19-14(11-17)16-18-13-9-5-6-10-15(13)20(16)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyGEBKADKZIYJDKE-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.23
Rot. Bonds4

About [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate

[[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate (PubChem CID 123337344) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate
PubChem CID123337344
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name[[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C#N)c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C16H12N4O3S/c1-24(21,22)23-19-14(11-17)16-18-13-9-5-6-10-15(13)20(16)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyGEBKADKZIYJDKE-UHFFFAOYSA-N
XLogP2.23
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide
CID 88578614
1-phenylbenzimidazole-2-sulfonic acid
CID 2772410
ethyl 2-(1-phenylbenzimidazol-2-yl)prop-2-enoate
CID 54081017
(Z)-1-(1-phenylbenzimidazol-2-yl)but-1-en-1-amine
CID 142296211
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
2-methylsulfonyl-N-(1-phenylbenzimidazol-2-yl)propanamide
CID 56789277
(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one
CID 177393111
methyl 1-(4-ethylphenyl)benzimidazole-2-carboxylate
CID 175536518
[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
CID 134123499
2-chloro-1-phenylbenzimidazole
CID 12675133
2-bromo-1-phenylbenzimidazole
CID 84810012
1-phenyl-2-propan-2-ylbenzimidazole
CID 21050246

Frequently Asked Questions

What is the IUPAC name of [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate?
The IUPAC name of [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate (CID 123337344) is [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate?
The canonical SMILES for [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(C#N)c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate?
The InChIKey is GEBKADKZIYJDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-24(21,22)23-19-14(11-17)16-18-13-9-5-6-10-15(13)20(16)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate?
[[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate has a molecular weight of 340.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 123337344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).