3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H19N3O4S — CID 110442539

About 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 110442539) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 110442539
• Molecular Formula: C16H19N3O4S
• Molecular Weight: 349.41 g/mol
• Exact Mass: 349.11
• IUPAC Name: 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: Cc1nc(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C(=O)N(C)C
• InChI: InChI=1S/C16H19N3O4S/c1-7-12(14(21)19(2)3)24-16(17-7)18-13(20)10-8-4-5-9(6-8)11(10)15(22)23/h4-5,8-11H,6H2,1-3H3,(H,22,23)(H,17,18,20)
• InChIKey: GIRLPFVTNWPKBD-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 110442539) is 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1nc(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C(=O)N(C)C.

What is the InChIKey of 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is GIRLPFVTNWPKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-7-12(14(21)19(2)3)24-16(17-7)18-13(20)10-8-4-5-9(6-8)11(10)15(22)23/h4-5,8-11H,6H2,1-3H3,(H,22,23)(H,17,18,20).

What are the key properties of 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 110442539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).