2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide

C22H21N5OS — CID 6899123

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21N5OS/c1-15-12-17(16(2)27(15)18-8-4-3-5-9-18)13-23-26-21(28)14-29-22-24-19-10-6-7-11-20(19)25-22/h3-13H,14H2,1-2H3,(H,24,25)(H,26,28)/b23-13+
InChIKeyPKRWCIDAGZMQEQ-YDZHTSKRSA-N
MW403.51 g/mol
LogP4.21
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (PubChem CID 6899123) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
PubChem CID6899123
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21N5OS/c1-15-12-17(16(2)27(15)18-8-4-3-5-9-18)13-23-26-21(28)14-29-22-24-19-10-6-7-11-20(19)25-22/h3-13H,14H2,1-2H3,(H,24,25)(H,26,28)/b23-13+
InChIKeyPKRWCIDAGZMQEQ-YDZHTSKRSA-N
XLogP4.21
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-fluorophenyl)methylideneamino]acetamide
CID 696957
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1363976
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1242863
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
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
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
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)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 110509319
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (CID 6899123) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is Cc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The InChIKey is PKRWCIDAGZMQEQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-12-17(16(2)27(15)18-8-4-3-5-9-18)13-23-26-21(28)14-29-22-24-19-10-6-7-11-20(19)25-22/h3-13H,14H2,1-2H3,(H,24,25)(H,26,28)/b23-13+.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide has a molecular weight of 403.51 g/mol, XLogP of 4.21, 6 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-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 6899123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).