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

C26H24ClN5O2S — CID 136659981

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

4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 136659981) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 136659981
• Molecular Formula: C26H24ClN5O2S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.13
• IUPAC Name: 4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: O=C1N/C(=N/c2cc(C(=O)NCCN3CCCC3)ccc2Cl)SC1=Cc1ccc2ncccc2c1
• InChI: InChI=1S/C26H24ClN5O2S/c27-20-7-6-19(24(33)29-10-13-32-11-1-2-12-32)16-22(20)30-26-31-25(34)23(35-26)15-17-5-8-21-18(14-17)4-3-9-28-21/h3-9,14-16H,1-2,10-13H2,(H,29,33)(H,30,31,34)
• InChIKey: IXJFBIZJSWADTI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 136659981) is 4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

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

The canonical SMILES for 4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C1N/C(=N/c2cc(C(=O)NCCN3CCCC3)ccc2Cl)SC1=Cc1ccc2ncccc2c1.

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

The InChIKey is IXJFBIZJSWADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c27-20-7-6-19(24(33)29-10-13-32-11-1-2-12-32)16-22(20)30-26-31-25(34)23(35-26)15-17-5-8-21-18(14-17)4-3-9-28-21/h3-9,14-16H,1-2,10-13H2,(H,29,33)(H,30,31,34).

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

4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 506.03 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 136659981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).