2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide

C21H16ClN7OS — CID 135686648

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C(\N=N\c1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C21H16ClN7OS/c22-15-7-9-16(10-8-15)26-28-20(14-4-3-11-23-12-14)29-27-19(30)13-31-21-24-17-5-1-2-6-18(17)25-21/h1-12H,13H2,(H,24,25)(H,27,30)/b28-26+,29-20-
InChIKeyFICHOIRJBPVPSK-SSHAVROSSA-N
MW449.93 g/mol
LogP4.97
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide (PubChem CID 135686648) has the molecular formula C21H16ClN7OS and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide
PubChem CID135686648
Molecular FormulaC21H16ClN7OS
Molecular Weight449.93 g/mol
Exact Mass449.08
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C(\N=N\c1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C21H16ClN7OS/c22-15-7-9-16(10-8-15)26-28-20(14-4-3-11-23-12-14)29-27-19(30)13-31-21-24-17-5-1-2-6-18(17)25-21/h1-12H,13H2,(H,24,25)(H,27,30)/b28-26+,29-20-
InChIKeyFICHOIRJBPVPSK-SSHAVROSSA-N
XLogP4.97
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide (CID 135686648) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/N=C(\N=N\c1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide?
The InChIKey is FICHOIRJBPVPSK-SSHAVROSSA-N. The full InChI is InChI=1S/C21H16ClN7OS/c22-15-7-9-16(10-8-15)26-28-20(14-4-3-11-23-12-14)29-27-19(30)13-31-21-24-17-5-1-2-6-18(17)25-21/h1-12H,13H2,(H,24,25)(H,27,30)/b28-26+,29-20-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide has a molecular weight of 449.93 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[[(4-chlorophenyl)diazenyl]-pyridin-3-ylmethylidene]amino]acetamide is sourced from PubChem (CID 135686648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).