ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate

C31H33ClN6O4S — CID 136630866

About ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate

ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate (PubChem CID 136630866) has the molecular formula C31H33ClN6O4S and a molecular weight of 621.16 g/mol. Its IUPAC name is ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
• PubChem CID: 136630866
• Molecular Formula: C31H33ClN6O4S
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.20
• IUPAC Name: ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cnc2ccc(C=C3S/C(=N/c4cc(NC(=O)C(C)C)ccc4Cl)NC3=O)cc2c1N1CCN(C)CC1
• InChI: InChI=1S/C31H33ClN6O4S/c1-5-42-30(41)22-17-33-24-9-6-19(14-21(24)27(22)38-12-10-37(4)11-13-38)15-26-29(40)36-31(43-26)35-25-16-20(7-8-23(25)32)34-28(39)18(2)3/h6-9,14-18H,5,10-13H2,1-4H3,(H,34,39)(H,35,36,40)
• InChIKey: KPKQIJYCDWAICP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?

The IUPAC name of ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate (CID 136630866) is ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C=C3S/C(=N/c4cc(NC(=O)C(C)C)ccc4Cl)NC3=O)cc2c1N1CCN(C)CC1.

What is the InChIKey of ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?

The InChIKey is KPKQIJYCDWAICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O4S/c1-5-42-30(41)22-17-33-24-9-6-19(14-21(24)27(22)38-12-10-37(4)11-13-38)15-26-29(40)36-31(43-26)35-25-16-20(7-8-23(25)32)34-28(39)18(2)3/h6-9,14-18H,5,10-13H2,1-4H3,(H,34,39)(H,35,36,40).

What are the key properties of ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate?

ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate has a molecular weight of 621.16 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate is sourced from PubChem (CID 136630866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).