2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H19FN4O2S — CID 39756899

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN4O2S/c24-18-10-8-16(9-11-18)14-30-19-5-3-4-17(12-19)13-25-28-22(29)15-31-23-26-20-6-1-2-7-21(20)27-23/h1-13H,14-15H2,(H,26,27)(H,28,29)/b25-13-
InChIKeyZOQHIZATGLIPRP-MXAYSNPKSA-N
MW434.50 g/mol
LogP4.52
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 39756899) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID39756899
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN4O2S/c24-18-10-8-16(9-11-18)14-30-19-5-3-4-17(12-19)13-25-28-22(29)15-31-23-26-20-6-1-2-7-21(20)27-23/h1-13H,14-15H2,(H,26,27)(H,28,29)/b25-13-
InChIKeyZOQHIZATGLIPRP-MXAYSNPKSA-N
XLogP4.52
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 94844754
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 696957
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136786937
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300427
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3127178
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 39757015
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 46300693
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
4-fluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 679117

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 39756899) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is ZOQHIZATGLIPRP-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c24-18-10-8-16(9-11-18)14-30-19-5-3-4-17(12-19)13-25-28-22(29)15-31-23-26-20-6-1-2-7-21(20)27-23/h1-13H,14-15H2,(H,26,27)(H,28,29)/b25-13-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 434.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 39756899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).