2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium

C24H23F5N2O4PrS2 — CID 167476062

About 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium

2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium (PubChem CID 167476062) has the molecular formula C24H23F5N2O4PrS2 and a molecular weight of 703.49 g/mol. Its IUPAC name is 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium.

Molecular Properties

• Compound Name: 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium
• PubChem CID: 167476062
• Molecular Formula: C24H23F5N2O4PrS2
• Molecular Weight: 703.49 g/mol
• Exact Mass: 703.01
• IUPAC Name: 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium
• SMILES: COc1cc(C(=O)O)c(F)cc1NSC1=CSC(c2ccc(C3CCC(C(F)(F)F)CC3)c(O)c2F)N1.[Pr]
• InChI: InChI=1S/C24H23F5N2O4S2.Pr/c1-35-18-8-15(23(33)34)16(25)9-17(18)31-37-19-10-36-22(30-19)14-7-6-13(21(32)20(14)26)11-2-4-12(5-3-11)24(27,28)29;/h6-12,22,30-32H,2-5H2,1H3,(H,33,34)
• InChIKey: QJANOWMLRDGMKO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.49
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium?

The IUPAC name of 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium (CID 167476062) is 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium.

What is the SMILES notation for 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium?

The canonical SMILES for 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium is COc1cc(C(=O)O)c(F)cc1NSC1=CSC(c2ccc(C3CCC(C(F)(F)F)CC3)c(O)c2F)N1.[Pr].

What is the InChIKey of 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium?

The InChIKey is QJANOWMLRDGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N2O4S2.Pr/c1-35-18-8-15(23(33)34)16(25)9-17(18)31-37-19-10-36-22(30-19)14-7-6-13(21(32)20(14)26)11-2-4-12(5-3-11)24(27,28)29;/h6-12,22,30-32H,2-5H2,1H3,(H,33,34);.

What are the key properties of 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium?

2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium has a molecular weight of 703.49 g/mol, XLogP of 7.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[2-[2-fluoro-3-hydroxy-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-2,3-dihydro-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid;praseodymium is sourced from PubChem (CID 167476062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).