carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate

C25H18FN3O6S — CID 90692676

About carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate

carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate (PubChem CID 90692676) has the molecular formula C25H18FN3O6S and a molecular weight of 507.50 g/mol. Its IUPAC name is carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate
• PubChem CID: 90692676
• Molecular Formula: C25H18FN3O6S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.09
• IUPAC Name: carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate
• SMILES: Cc1noc(C)c1-c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OCc1nccs1
• InChI: InChI=1S/C25H18FN3O6S/c1-12-21(13(2)35-29-12)16-10-19-17(9-18(16)32-11-20-28-7-8-36-20)22(24(30)34-25(27)31)23(33-19)14-3-5-15(26)6-4-14/h3-10H,11H2,1-2H3,(H2,27,31)
• InChIKey: SBGJUJZCZJJHAG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 130.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate?

The IUPAC name of carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate (CID 90692676) is carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate.

What is the SMILES notation for carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate?

The canonical SMILES for carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate is Cc1noc(C)c1-c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OCc1nccs1.

What is the InChIKey of carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate?

The InChIKey is SBGJUJZCZJJHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O6S/c1-12-21(13(2)35-29-12)16-10-19-17(9-18(16)32-11-20-28-7-8-36-20)22(24(30)34-25(27)31)23(33-19)14-3-5-15(26)6-4-14/h3-10H,11H2,1-2H3,(H2,27,31).

What are the key properties of carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate?

carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate has a molecular weight of 507.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 90692676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).