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

C31H28N2O7S2 — CID 56846850

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

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (PubChem CID 56846850) has the molecular formula C31H28N2O7S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 56846850
• Molecular Formula: C31H28N2O7S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.13
• IUPAC Name: 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1cc(Oc2cnc(NC(=O)C(OC3Cc4ccccc4C3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O
• InChI: InChI=1S/C31H28N2O7S2/c1-18-14-22(8-13-26(18)30(35)36)39-27-17-32-31(41-27)33-29(34)28(40-23-15-20-4-2-3-5-21(20)16-23)19-6-9-24(10-7-19)42(37,38)25-11-12-25/h2-10,13-14,17,23,25,28H,11-12,15-16H2,1H3,(H,35,36)(H,32,33,34)
• InChIKey: JCYXPTOMDPPISI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.74
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-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (CID 56846850) is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

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

The canonical SMILES for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is Cc1cc(Oc2cnc(NC(=O)C(OC3Cc4ccccc4C3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O.

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

The InChIKey is JCYXPTOMDPPISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7S2/c1-18-14-22(8-13-26(18)30(35)36)39-27-17-32-31(41-27)33-29(34)28(40-23-15-20-4-2-3-5-21(20)16-23)19-6-9-24(10-7-19)42(37,38)25-11-12-25/h2-10,13-14,17,23,25,28H,11-12,15-16H2,1H3,(H,35,36)(H,32,33,34).

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

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid has a molecular weight of 604.71 g/mol, XLogP of 5.74, 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-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 56846850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).