2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

C17H13F3N4OS — CID 6865120

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)12-7-5-11(6-8-12)9-21-24-15(25)10-26-16-22-13-3-1-2-4-14(13)23-16/h1-9H,10H2,(H,22,23)(H,24,25)/b21-9+
InChIKeyOQBMTKFVCSQNGK-ZVBGSRNCSA-N
MW378.38 g/mol
LogP3.82
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 6865120) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID6865120
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)12-7-5-11(6-8-12)9-21-24-15(25)10-26-16-22-13-3-1-2-4-14(13)23-16/h1-9H,10H2,(H,22,23)(H,24,25)/b21-9+
InChIKeyOQBMTKFVCSQNGK-ZVBGSRNCSA-N
XLogP3.82
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1242863
propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 46300570
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
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-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 94844750
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 869638
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(9-ethylcarbazol-3-yl)methylideneamino]acetamide
CID 1125274
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1363976
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 6865120) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is OQBMTKFVCSQNGK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c18-17(19,20)12-7-5-11(6-8-12)9-21-24-15(25)10-26-16-22-13-3-1-2-4-14(13)23-16/h1-9H,10H2,(H,22,23)(H,24,25)/b21-9+.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 378.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6865120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).