N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide

C25H23ClN6O2S — CID 136626174

About N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide

N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide (PubChem CID 136626174) has the molecular formula C25H23ClN6O2S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide
• PubChem CID: 136626174
• Molecular Formula: C25H23ClN6O2S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide
• SMILES: O=C(CN1CCNCC1)Nc1ccc(Cl)c(/N=C2/NC(=O)C(=Cc3ccc4ncccc4c3)S2)c1
• InChI: InChI=1S/C25H23ClN6O2S/c26-19-5-4-18(29-23(33)15-32-10-8-27-9-11-32)14-21(19)30-25-31-24(34)22(35-25)13-16-3-6-20-17(12-16)2-1-7-28-20/h1-7,12-14,27H,8-11,15H2,(H,29,33)(H,30,31,34)
• InChIKey: ADBMUVBZDSNXPO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 98.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
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 N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide?

The IUPAC name of N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide (CID 136626174) is N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide.

What is the SMILES notation for N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide?

The canonical SMILES for N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide is O=C(CN1CCNCC1)Nc1ccc(Cl)c(/N=C2/NC(=O)C(=Cc3ccc4ncccc4c3)S2)c1.

What is the InChIKey of N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide?

The InChIKey is ADBMUVBZDSNXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2S/c26-19-5-4-18(29-23(33)15-32-10-8-27-9-11-32)14-21(19)30-25-31-24(34)22(35-25)13-16-3-6-20-17(12-16)2-1-7-28-20/h1-7,12-14,27H,8-11,15H2,(H,29,33)(H,30,31,34).

What are the key properties of N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide?

N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide has a molecular weight of 507.02 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 136626174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).