[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C24H24N4O6S — CID 16577653

About [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 16577653) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
• PubChem CID: 16577653
• Molecular Formula: C24H24N4O6S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.14
• IUPAC Name: [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
• SMILES: Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c1
• InChI: InChI=1S/C24H24N4O6S/c1-15-5-3-7-18(11-15)21(30)27-16(2)23(32)34-14-20(29)26-9-10-28-22(31)19(35-24(28)33)12-17-6-4-8-25-13-17/h3-8,11-13,16H,9-10,14H2,1-2H3,(H,26,29)(H,27,30)/b19-12-/t16-/m0/s1
• InChIKey: ZTEBTQITEPCOJS-JJBLJPBOSA-N
• XLogP: 1.90
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?

The IUPAC name of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 16577653) is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

What is the SMILES notation for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?

The canonical SMILES for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c1.

What is the InChIKey of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?

The InChIKey is ZTEBTQITEPCOJS-JJBLJPBOSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-15-5-3-7-18(11-15)21(30)27-16(2)23(32)34-14-20(29)26-9-10-28-22(31)19(35-24(28)33)12-17-6-4-8-25-13-17/h3-8,11-13,16H,9-10,14H2,1-2H3,(H,26,29)(H,27,30)/b19-12-/t16-/m0/s1.

What are the key properties of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 496.55 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 16577653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).