3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione

C31H32ClN3O4S — CID 11399040

About 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione

3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 11399040) has the molecular formula C31H32ClN3O4S and a molecular weight of 578.13 g/mol. Its IUPAC name is 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 11399040
• Molecular Formula: C31H32ClN3O4S
• Molecular Weight: 578.13 g/mol
• Exact Mass: 577.18
• IUPAC Name: 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione
• SMILES: Cc1noc(C)c1-c1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1
• InChI: InChI=1S/C31H32ClN3O4S/c1-18-27(19(2)39-34-18)21-10-8-20(9-11-21)14-15-31(22-6-4-5-7-22)17-26(36)28(29(37)38-31)40-30-33-24-16-23(32)12-13-25(24)35(30)3/h8-13,16,22,28H,4-7,14-15,17H2,1-3H3
• InChIKey: JUJGKHRZWSZGFI-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 87.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.13
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione?

The IUPAC name of 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione (CID 11399040) is 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione.

What is the SMILES notation for 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione?

The canonical SMILES for 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione is Cc1noc(C)c1-c1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1.

What is the InChIKey of 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is JUJGKHRZWSZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4S/c1-18-27(19(2)39-34-18)21-10-8-20(9-11-21)14-15-31(22-6-4-5-7-22)17-26(36)28(29(37)38-31)40-30-33-24-16-23(32)12-13-25(24)35(30)3/h8-13,16,22,28H,4-7,14-15,17H2,1-3H3.

What are the key properties of 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione?

3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 578.13 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 11399040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).