N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

C27H18Cl2N4O5S — CID 2122582

About N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (PubChem CID 2122582) has the molecular formula C27H18Cl2N4O5S and a molecular weight of 581.44 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
• PubChem CID: 2122582
• Molecular Formula: C27H18Cl2N4O5S
• Molecular Weight: 581.44 g/mol
• Exact Mass: 580.04
• IUPAC Name: N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
• SMILES: O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
• InChI: InChI=1S/C27H18Cl2N4O5S/c28-20-4-1-16(11-21(20)29)12-22-26(37)32(27(38)39-22)10-9-31-23(34)17-2-3-18-19(13-17)25(36)33(24(18)35)14-15-5-7-30-8-6-15/h1-8,11-13H,9-10,14H2,(H,31,34)/b22-12-
• InChIKey: XWRRJJRBCFNCDY-UUYOSTAYSA-N
• XLogP: 4.65
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?

The IUPAC name of N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (CID 2122582) is N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.

What is the SMILES notation for N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?

The canonical SMILES for N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.

What is the InChIKey of N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?

The InChIKey is XWRRJJRBCFNCDY-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O5S/c28-20-4-1-16(11-21(20)29)12-22-26(37)32(27(38)39-22)10-9-31-23(34)17-2-3-18-19(13-17)25(36)33(24(18)35)14-15-5-7-30-8-6-15/h1-8,11-13H,9-10,14H2,(H,31,34)/b22-12-.

What are the key properties of N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?

N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide has a molecular weight of 581.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 2122582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).