4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid

C31H28N2O6S2 — CID 87134091

About 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid

4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (PubChem CID 87134091) has the molecular formula C31H28N2O6S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 87134091
• Molecular Formula: C31H28N2O6S2
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.14
• IUPAC Name: 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1cc(Oc2cnc(NC(=O)C(OC3CCc4ccccc43)c3ccc(S(=O)C4CC4)cc3)s2)ccc1C(=O)O
• InChI: InChI=1S/C31H28N2O6S2/c1-18-16-21(9-14-24(18)30(35)36)38-27-17-32-31(40-27)33-29(34)28(39-26-15-8-19-4-2-3-5-25(19)26)20-6-10-22(11-7-20)41(37)23-12-13-23/h2-7,9-11,14,16-17,23,26,28H,8,12-13,15H2,1H3,(H,35,36)(H,32,33,34)
• InChIKey: OCPUCOOUYXIGRC-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (CID 87134091) is 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is Cc1cc(Oc2cnc(NC(=O)C(OC3CCc4ccccc43)c3ccc(S(=O)C4CC4)cc3)s2)ccc1C(=O)O.

What is the InChIKey of 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The InChIKey is OCPUCOOUYXIGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6S2/c1-18-16-21(9-14-24(18)30(35)36)38-27-17-32-31(40-27)33-29(34)28(39-26-15-8-19-4-2-3-5-25(19)26)20-6-10-22(11-7-20)41(37)23-12-13-23/h2-7,9-11,14,16-17,23,26,28H,8,12-13,15H2,1H3,(H,35,36)(H,32,33,34).

What are the key properties of 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid has a molecular weight of 588.71 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 87134091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).