5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid

C27H31Cl2N3O3S — CID 118093563

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

5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid (PubChem CID 118093563) has the molecular formula C27H31Cl2N3O3S and a molecular weight of 548.54 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid
• PubChem CID: 118093563
• Molecular Formula: C27H31Cl2N3O3S
• Molecular Weight: 548.54 g/mol
• Exact Mass: 547.15
• IUPAC Name: 5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid
• SMILES: O=C(O)CCCCc1cc(Cl)c(CN2CSCC2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
• InChI: InChI=1S/C27H31Cl2N3O3S/c28-21-14-19(22(29)13-18(21)5-1-4-8-26(33)34)15-30-17-36-16-25(30)27(35)32-12-11-31(20-9-10-20)23-6-2-3-7-24(23)32/h2-3,6-7,13-14,20,25H,1,4-5,8-12,15-17H2,(H,33,34)
• InChIKey: XXVPAMAQUQADFR-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid (CID 118093563) is 5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid.

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

The canonical SMILES for 5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid is O=C(O)CCCCc1cc(Cl)c(CN2CSCC2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.

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

The InChIKey is XXVPAMAQUQADFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3S/c28-21-14-19(22(29)13-18(21)5-1-4-8-26(33)34)15-30-17-36-16-25(30)27(35)32-12-11-31(20-9-10-20)23-6-2-3-7-24(23)32/h2-3,6-7,13-14,20,25H,1,4-5,8-12,15-17H2,(H,33,34).

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

5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid has a molecular weight of 548.54 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 118093563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).