methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate

C16H18FNO4S — CID 170089062

About methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate

methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate (PubChem CID 170089062) has the molecular formula C16H18FNO4S and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate
• PubChem CID: 170089062
• Molecular Formula: C16H18FNO4S
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.09
• IUPAC Name: methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate
• SMILES: COC(=O)c1cc(OC(C)C(C)O)cc(-c2ncc(C)s2)c1F
• InChI: InChI=1S/C16H18FNO4S/c1-8-7-18-15(23-8)12-5-11(22-10(3)9(2)19)6-13(14(12)17)16(20)21-4/h5-7,9-10,19H,1-4H3
• InChIKey: PXZZAVRSOXEVKZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate?

The IUPAC name of methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate (CID 170089062) is methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate.

What is the SMILES notation for methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate?

The canonical SMILES for methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate is COC(=O)c1cc(OC(C)C(C)O)cc(-c2ncc(C)s2)c1F.

What is the InChIKey of methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate?

The InChIKey is PXZZAVRSOXEVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S/c1-8-7-18-15(23-8)12-5-11(22-10(3)9(2)19)6-13(14(12)17)16(20)21-4/h5-7,9-10,19H,1-4H3.

What are the key properties of methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate?

methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-5-(3-hydroxybutan-2-yloxy)-3-(5-methyl-1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 170089062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).