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

C27H17ClN2O2S — CID 139669989

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

2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 139669989) has the molecular formula C27H17ClN2O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 139669989
• Molecular Formula: C27H17ClN2O2S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.07
• IUPAC Name: 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: O=C(/N=C1\SC(=Cc2ccc3ccccc3c2)C(=O)N1c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C27H17ClN2O2S/c28-23-13-7-6-12-22(23)25(31)29-27-30(21-10-2-1-3-11-21)26(32)24(33-27)17-18-14-15-19-8-4-5-9-20(19)16-18/h1-17H/b24-17?,29-27-
• InChIKey: SFZHSOXMGXWSMZ-DMTGGRBTSA-N
• XLogP: 6.81
• TPSA: 49.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.97
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide (CID 139669989) is 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide.

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

The canonical SMILES for 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide is O=C(/N=C1\SC(=Cc2ccc3ccccc3c2)C(=O)N1c1ccccc1)c1ccccc1Cl.

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

The InChIKey is SFZHSOXMGXWSMZ-DMTGGRBTSA-N. The full InChI is InChI=1S/C27H17ClN2O2S/c28-23-13-7-6-12-22(23)25(31)29-27-30(21-10-2-1-3-11-21)26(32)24(33-27)17-18-14-15-19-8-4-5-9-20(19)16-18/h1-17H/b24-17?,29-27-.

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

2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 468.97 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-(naphthalen-2-ylmethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 139669989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).