4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid

C22H16ClN3O3S2 — CID 24764897

About 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid

4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid (PubChem CID 24764897) has the molecular formula C22H16ClN3O3S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid
• PubChem CID: 24764897
• Molecular Formula: C22H16ClN3O3S2
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.03
• IUPAC Name: 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid
• SMILES: Cc1csc(Nc2ncc(Sc3ccccc3)cc2Oc2cc(C(=O)O)ccc2Cl)n1
• InChI: InChI=1S/C22H16ClN3O3S2/c1-13-12-30-22(25-13)26-20-19(29-18-9-14(21(27)28)7-8-17(18)23)10-16(11-24-20)31-15-5-3-2-4-6-15/h2-12H,1H3,(H,27,28)(H,24,25,26)
• InChIKey: SOCYYSZLJQWJNA-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid (CID 24764897) is 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid is Cc1csc(Nc2ncc(Sc3ccccc3)cc2Oc2cc(C(=O)O)ccc2Cl)n1.

What is the InChIKey of 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid?

The InChIKey is SOCYYSZLJQWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S2/c1-13-12-30-22(25-13)26-20-19(29-18-9-14(21(27)28)7-8-17(18)23)10-16(11-24-20)31-15-5-3-2-4-6-15/h2-12H,1H3,(H,27,28)(H,24,25,26).

What are the key properties of 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid?

4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid has a molecular weight of 469.98 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 24764897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).