(5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C21H17N3O4S — CID 7583747

About (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583747) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 7583747
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1c(C(=O)OCc2ncc(-c3ccccc3)o2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C21H17N3O4S/c1-12-17-19(23-15-8-5-9-24(15)20(17)25)29-18(12)21(26)27-11-16-22-10-14(28-16)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3
• InChIKey: NBPVDZDHYKCDFT-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 87.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583747) is (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCc2ncc(-c3ccccc3)o2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is NBPVDZDHYKCDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-12-17-19(23-15-8-5-9-24(15)20(17)25)29-18(12)21(26)27-11-16-22-10-14(28-16)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3.

What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

(5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 7583747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).