(5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C24H19ClN4O3S — CID 135428904

About (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135428904) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 135428904
• Molecular Formula: C24H19ClN4O3S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.09
• IUPAC Name: (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cc(C(=O)N3CC[C@H](O)C3)ccc2Cl)S/C1=C/c1ccc2ncccc2c1
• InChI: InChI=1S/C24H19ClN4O3S/c25-18-5-4-16(23(32)29-9-7-17(30)13-29)12-20(18)27-24-28-22(31)21(33-24)11-14-3-6-19-15(10-14)2-1-8-26-19/h1-6,8,10-12,17,30H,7,9,13H2,(H,27,28,31)/b21-11+/t17-/m0/s1
• InChIKey: AXZJDUFHPNDKIK-RYFGYPJOSA-N
• XLogP: 3.99
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	3.99
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 (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135428904) is (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cc(C(=O)N3CC[C@H](O)C3)ccc2Cl)S/C1=C/c1ccc2ncccc2c1.

What is the InChIKey of (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?

The InChIKey is AXZJDUFHPNDKIK-RYFGYPJOSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c25-18-5-4-16(23(32)29-9-7-17(30)13-29)12-20(18)27-24-28-22(31)21(33-24)11-14-3-6-19-15(10-14)2-1-8-26-19/h1-6,8,10-12,17,30H,7,9,13H2,(H,27,28,31)/b21-11+/t17-/m0/s1.

What are the key properties of (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?

(5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 478.96 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135428904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).