4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid

C30H29Cl2N3O4S — CID 118103673

About 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid

4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid (PubChem CID 118103673) has the molecular formula C30H29Cl2N3O4S and a molecular weight of 598.55 g/mol. Its IUPAC name is 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 118103673
• Molecular Formula: C30H29Cl2N3O4S
• Molecular Weight: 598.55 g/mol
• Exact Mass: 597.13
• IUPAC Name: 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
• InChI: InChI=1S/C30H29Cl2N3O4S/c31-23-14-28(39-16-19-5-7-20(8-6-19)30(37)38)24(32)13-21(23)15-33-18-40-17-27(33)29(36)35-12-11-34(22-9-10-22)25-3-1-2-4-26(25)35/h1-8,13-14,22,27H,9-12,15-18H2,(H,37,38)/t27-/m0/s1
• InChIKey: ZNTFCJJVGGCABY-MHZLTWQESA-N
• XLogP: 6.16
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid (CID 118103673) is 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1.

What is the InChIKey of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is ZNTFCJJVGGCABY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29Cl2N3O4S/c31-23-14-28(39-16-19-5-7-20(8-6-19)30(37)38)24(32)13-21(23)15-33-18-40-17-27(33)29(36)35-12-11-34(22-9-10-22)25-3-1-2-4-26(25)35/h1-8,13-14,22,27H,9-12,15-18H2,(H,37,38)/t27-/m0/s1.

What are the key properties of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid?

4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 598.55 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 118103673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).