(2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C22H17F3N4O3S — CID 168973791

About (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 168973791) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 168973791
• Molecular Formula: C22H17F3N4O3S
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.10
• IUPAC Name: (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccc(Nc3cncc(C(F)(F)F)c3)cc2s1)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O
• InChI: InChI=1S/C22H17F3N4O3S/c23-22(24,25)12-6-14(9-26-8-12)27-13-3-4-15-16(7-13)33-21(28-15)29-19(30)17-10-1-2-11(5-10)18(17)20(31)32/h1-4,6-11,17-18,27H,5H2,(H,31,32)(H,28,29,30)/t10?,11?,17-,18+/m1/s1
• InChIKey: PTLZQIRZKZRTMW-FGPKLTKVSA-N
• XLogP: 4.92
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 168973791) is (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1nc2ccc(Nc3cncc(C(F)(F)F)c3)cc2s1)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O.

What is the InChIKey of (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is PTLZQIRZKZRTMW-FGPKLTKVSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c23-22(24,25)12-6-14(9-26-8-12)27-13-3-4-15-16(7-13)33-21(28-15)29-19(30)17-10-1-2-11(5-10)18(17)20(31)32/h1-4,6-11,17-18,27H,5H2,(H,31,32)(H,28,29,30)/t10?,11?,17-,18+/m1/s1.

What are the key properties of (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 474.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 168973791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).