4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid

C₂₂H₂₂FN₃O₄S — CID 162757135

About 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid

4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757135) has the molecular formula C₂₂H₂₂FN₃O₄S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
• PubChem CID: 162757135
• Molecular Formula: C₂₂H₂₂FN₃O₄S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.13
• IUPAC Name: 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
• SMILES: Cc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
• InChI: InChI=1S/C22H22FN3O4S/c1-11-19(31-18(25-11)10-24-21(30)22(2,3)4)16-7-5-6-15(26-16)12-9-17(27)13(20(28)29)8-14(12)23/h5-9,27H,10H2,1-4H3,(H,24,30)(H,28,29)
• InChIKey: UPNXGJFPOWIFAM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?

The IUPAC name of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid (CID 162757135) is 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?

The canonical SMILES for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1.

What is the InChIKey of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?

The InChIKey is UPNXGJFPOWIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-11-19(31-18(25-11)10-24-21(30)22(2,3)4)16-7-5-6-15(26-16)12-9-17(27)13(20(28)29)8-14(12)23/h5-9,27H,10H2,1-4H3,(H,24,30)(H,28,29).

What are the key properties of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?

4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162757135 — identifiers, structure, computed properties (public domain)

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