N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide

C27H25ClN6O3S — CID 136594567

About N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide

N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide (PubChem CID 136594567) has the molecular formula C27H25ClN6O3S and a molecular weight of 549.06 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide
• PubChem CID: 136594567
• Molecular Formula: C27H25ClN6O3S
• Molecular Weight: 549.06 g/mol
• Exact Mass: 548.14
• IUPAC Name: N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide
• SMILES: O=C1N/C(=N/c2cc(NC(=O)C3CCC3)ccc2Cl)SC1=Cc1ccc2ncc(N3CCOCC3)nc2c1
• InChI: InChI=1S/C27H25ClN6O3S/c28-19-6-5-18(30-25(35)17-2-1-3-17)14-21(19)32-27-33-26(36)23(38-27)13-16-4-7-20-22(12-16)31-24(15-29-20)34-8-10-37-11-9-34/h4-7,12-15,17H,1-3,8-11H2,(H,30,35)(H,32,33,36)
• InChIKey: KZNFFDQGXVCWQX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 108.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide?

The IUPAC name of N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide (CID 136594567) is N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide?

The canonical SMILES for N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide is O=C1N/C(=N/c2cc(NC(=O)C3CCC3)ccc2Cl)SC1=Cc1ccc2ncc(N3CCOCC3)nc2c1.

What is the InChIKey of N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide?

The InChIKey is KZNFFDQGXVCWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3S/c28-19-6-5-18(30-25(35)17-2-1-3-17)14-21(19)32-27-33-26(36)23(38-27)13-16-4-7-20-22(12-16)31-24(15-29-20)34-8-10-37-11-9-34/h4-7,12-15,17H,1-3,8-11H2,(H,30,35)(H,32,33,36).

What are the key properties of N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide?

N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide has a molecular weight of 549.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 136594567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).