6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid

C26H22Cl2N4O4S — CID 173085696

About 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid (PubChem CID 173085696) has the molecular formula C26H22Cl2N4O4S and a molecular weight of 557.46 g/mol. Its IUPAC name is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid
• PubChem CID: 173085696
• Molecular Formula: C26H22Cl2N4O4S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 556.07
• IUPAC Name: 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid
• SMILES: CCc1nc2ccc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc2c(N2CCOCC2)c1C(=O)O
• InChI: InChI=1S/C26H22Cl2N4O4S/c1-2-18-21(25(34)35)23(32-8-10-36-11-9-32)15-12-14(6-7-19(15)29-18)13-20-24(33)31-26(37-20)30-22-16(27)4-3-5-17(22)28/h3-7,12-13H,2,8-11H2,1H3,(H,34,35)(H,30,31,33)
• InChIKey: HAEKDPWBEUJISC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid?

The IUPAC name of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid (CID 173085696) is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid?

The canonical SMILES for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid is CCc1nc2ccc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc2c(N2CCOCC2)c1C(=O)O.

What is the InChIKey of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid?

The InChIKey is HAEKDPWBEUJISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4S/c1-2-18-21(25(34)35)23(32-8-10-36-11-9-32)15-12-14(6-7-19(15)29-18)13-20-24(33)31-26(37-20)30-22-16(27)4-3-5-17(22)28/h3-7,12-13H,2,8-11H2,1H3,(H,34,35)(H,30,31,33).

What are the key properties of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid?

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid has a molecular weight of 557.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 173085696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).