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

C26H17ClN4O2S — CID 136654761

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

N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide (PubChem CID 136654761) has the molecular formula C26H17ClN4O2S and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide
• PubChem CID: 136654761
• Molecular Formula: C26H17ClN4O2S
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.08
• IUPAC Name: N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide
• SMILES: O=C1N/C(=N/c2ccc(NC(=O)c3ccccc3)cc2Cl)SC1=Cc1ccc2ncccc2c1
• InChI: InChI=1S/C26H17ClN4O2S/c27-20-15-19(29-24(32)17-5-2-1-3-6-17)9-11-22(20)30-26-31-25(33)23(34-26)14-16-8-10-21-18(13-16)7-4-12-28-21/h1-15H,(H,29,32)(H,30,31,33)
• InChIKey: DMKAFSMTCZYQAN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide (CID 136654761) is N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide.

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

The canonical SMILES for N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide is O=C1N/C(=N/c2ccc(NC(=O)c3ccccc3)cc2Cl)SC1=Cc1ccc2ncccc2c1.

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

The InChIKey is DMKAFSMTCZYQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O2S/c27-20-15-19(29-24(32)17-5-2-1-3-6-17)9-11-22(20)30-26-31-25(33)23(34-26)14-16-8-10-21-18(13-16)7-4-12-28-21/h1-15H,(H,29,32)(H,30,31,33).

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

N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide has a molecular weight of 484.97 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide is sourced from PubChem (CID 136654761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).