3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid

C19H17N3O4S — CID 66697590

About 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid

3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid (PubChem CID 66697590) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid
• PubChem CID: 66697590
• Molecular Formula: C19H17N3O4S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.09
• IUPAC Name: 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)O)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C19H17N3O4S/c1-11-10-27-17(21-11)15-3-2-5-22(15)18(23)13-7-12(16-20-4-6-26-16)8-14(9-13)19(24)25/h4,6-10,15H,2-3,5H2,1H3,(H,24,25)/t15-/m1/s1
• InChIKey: PTRHNLMBNNSWRF-OAHLLOKOSA-N
• XLogP: 3.78
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid?

The IUPAC name of 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid (CID 66697590) is 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid.

What is the SMILES notation for 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid?

The canonical SMILES for 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)O)cc(-c3ncco3)c2)n1.

What is the InChIKey of 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid?

The InChIKey is PTRHNLMBNNSWRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-11-10-27-17(21-11)15-3-2-5-22(15)18(23)13-7-12(16-20-4-6-26-16)8-14(9-13)19(24)25/h4,6-10,15H,2-3,5H2,1H3,(H,24,25)/t15-/m1/s1.

What are the key properties of 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid?

3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid is sourced from PubChem (CID 66697590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).