2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C30H29N3O5S — CID 146452414

About 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 146452414) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 146452414
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: COc1cc(OCc2ccc[n+](C)c2)ccc1-c1csc(CNC(=O)C2(CC(=O)[O-])Cc3ccccc3C2)n1
• InChI: InChI=1S/C30H29N3O5S/c1-33-11-5-6-20(17-33)18-38-23-9-10-24(26(12-23)37-2)25-19-39-27(32-25)16-31-29(36)30(15-28(34)35)13-21-7-3-4-8-22(21)14-30/h3-12,17,19H,13-16,18H2,1-2H3,(H-,31,34,35,36)
• InChIKey: COKQOLGPBVCATO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 146452414) is 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is COc1cc(OCc2ccc[n+](C)c2)ccc1-c1csc(CNC(=O)C2(CC(=O)[O-])Cc3ccccc3C2)n1.

What is the InChIKey of 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is COKQOLGPBVCATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-33-11-5-6-20(17-33)18-38-23-9-10-24(26(12-23)37-2)25-19-39-27(32-25)16-31-29(36)30(15-28(34)35)13-21-7-3-4-8-22(21)14-30/h3-12,17,19H,13-16,18H2,1-2H3,(H-,31,34,35,36).

What are the key properties of 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 543.65 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 146452414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).