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

C24H19ClN4O2S — CID 135428877

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

N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide (PubChem CID 135428877) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide
• PubChem CID: 135428877
• Molecular Formula: C24H19ClN4O2S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.09
• IUPAC Name: N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide
• SMILES: O=C(CC1CC1)Nc1ccc(Cl)c(/N=C2/NC(=O)/C(=C\c3ccc4ncccc4c3)S2)c1
• InChI: InChI=1S/C24H19ClN4O2S/c25-18-7-6-17(27-22(30)12-14-3-4-14)13-20(18)28-24-29-23(31)21(32-24)11-15-5-8-19-16(10-15)2-1-9-26-19/h1-2,5-11,13-14H,3-4,12H2,(H,27,30)(H,28,29,31)/b21-11+
• InChIKey: XWOJYYKKPIZSCY-SRZZPIQSSA-N
• XLogP: 5.52
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	5.52
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-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide?

The IUPAC name of N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide (CID 135428877) is N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide.

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

The canonical SMILES for N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide is O=C(CC1CC1)Nc1ccc(Cl)c(/N=C2/NC(=O)/C(=C\c3ccc4ncccc4c3)S2)c1.

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

The InChIKey is XWOJYYKKPIZSCY-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c25-18-7-6-17(27-22(30)12-14-3-4-14)13-20(18)28-24-29-23(31)21(32-24)11-15-5-8-19-16(10-15)2-1-9-26-19/h1-2,5-11,13-14H,3-4,12H2,(H,27,30)(H,28,29,31)/b21-11+.

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

N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide has a molecular weight of 462.96 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide is sourced from PubChem (CID 135428877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).