4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid

C28H22F2N2O7S2 — CID 88861727

About 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (PubChem CID 88861727) has the molecular formula C28H22F2N2O7S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 88861727
• Molecular Formula: C28H22F2N2O7S2
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.08
• IUPAC Name: 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1cc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O
• InChI: InChI=1S/C28H22F2N2O7S2/c1-15-12-18(5-10-21(15)27(34)35)38-24-14-31-28(40-24)32-26(33)25(39-23-11-4-17(29)13-22(23)30)16-2-6-19(7-3-16)41(36,37)20-8-9-20/h2-7,10-14,20,25H,8-9H2,1H3,(H,34,35)(H,31,32,33)
• InChIKey: SZQNZELMHGHVQQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (CID 88861727) is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is Cc1cc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O.

What is the InChIKey of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The InChIKey is SZQNZELMHGHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O7S2/c1-15-12-18(5-10-21(15)27(34)35)38-24-14-31-28(40-24)32-26(33)25(39-23-11-4-17(29)13-22(23)30)16-2-6-19(7-3-16)41(36,37)20-8-9-20/h2-7,10-14,20,25H,8-9H2,1H3,(H,34,35)(H,31,32,33).

What are the key properties of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid has a molecular weight of 600.62 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 88861727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).