5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole

C18H22ClN3OS — CID 54515023

IUPAC5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCSc2nc3ccc(Cl)cc3[nH]2)on1
InChIInChI=1S/C18H22ClN3OS/c1-13-11-15(23-22-13)7-5-3-2-4-6-10-24-18-20-16-9-8-14(19)12-17(16)21-18/h8-9,11-12H,2-7,10H2,1H3,(H,20,21)
InChIKeyYLVBZOMGSXVDDQ-UHFFFAOYSA-N
MW363.91 g/mol
LogP5.80
Rot. Bonds9

About 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole

5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole (PubChem CID 54515023) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole
PubChem CID54515023
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCSc2nc3ccc(Cl)cc3[nH]2)on1
InChIInChI=1S/C18H22ClN3OS/c1-13-11-15(23-22-13)7-5-3-2-4-6-10-24-18-20-16-9-8-14(19)12-17(16)21-18/h8-9,11-12H,2-7,10H2,1H3,(H,20,21)
InChIKeyYLVBZOMGSXVDDQ-UHFFFAOYSA-N
XLogP5.80
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole (CID 54515023) is 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCCCSc2nc3ccc(Cl)cc3[nH]2)on1.
What is the InChIKey of 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole?
The InChIKey is YLVBZOMGSXVDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-13-11-15(23-22-13)7-5-3-2-4-6-10-24-18-20-16-9-8-14(19)12-17(16)21-18/h8-9,11-12H,2-7,10H2,1H3,(H,20,21).
What are the key properties of 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole?
5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole has a molecular weight of 363.91 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]heptyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 54515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).