9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid

C37H34N2O5S — CID 162284456

About 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid

9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid (PubChem CID 162284456) has the molecular formula C37H34N2O5S and a molecular weight of 618.76 g/mol. Its IUPAC name is 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

• Compound Name: 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
• PubChem CID: 162284456
• Molecular Formula: C37H34N2O5S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.22
• IUPAC Name: 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
• SMILES: CC1(C(=O)Nc2nc(-c3ccccc3)cs2)CC2C(=O)CC1c1ccccc12.CC1(C(=O)O)CC2C(=O)CC1c1ccccc12
• InChI: InChI=1S/C23H20N2O2S.C14H14O3/c1-23(12-17-15-9-5-6-10-16(15)18(23)11-20(17)26)21(27)25-22-24-19(13-28-22)14-7-3-2-4-8-14;1-14(13(16)17)7-10-8-4-2-3-5-9(8)11(14)6-12(10)15/h2-10,13,17-18H,11-12H2,1H3,(H,24,25,27);2-5,10-11H,6-7H2,1H3,(H,16,17)
• InChIKey: BULUDPPWEJTATP-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 113.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?

The IUPAC name of 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid (CID 162284456) is 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid.

What is the SMILES notation for 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?

The canonical SMILES for 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid is CC1(C(=O)Nc2nc(-c3ccccc3)cs2)CC2C(=O)CC1c1ccccc12.CC1(C(=O)O)CC2C(=O)CC1c1ccccc12.

What is the InChIKey of 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?

The InChIKey is BULUDPPWEJTATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S.C14H14O3/c1-23(12-17-15-9-5-6-10-16(15)18(23)11-20(17)26)21(27)25-22-24-19(13-28-22)14-7-3-2-4-8-14;1-14(13(16)17)7-10-8-4-2-3-5-9(8)11(14)6-12(10)15/h2-10,13,17-18H,11-12H2,1H3,(H,24,25,27);2-5,10-11H,6-7H2,1H3,(H,16,17).

What are the key properties of 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid?

9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 618.76 g/mol, XLogP of 7.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 162284456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).