N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide

C21H16Cl2FN3O4S — CID 24538672

About N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide

N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 24538672) has the molecular formula C21H16Cl2FN3O4S and a molecular weight of 496.35 g/mol. Its IUPAC name is N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide
• PubChem CID: 24538672
• Molecular Formula: C21H16Cl2FN3O4S
• Molecular Weight: 496.35 g/mol
• Exact Mass: 495.02
• IUPAC Name: N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide
• SMILES: O=C(CNC(=O)c1cccc(F)c1)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O
• InChI: InChI=1S/C21H16Cl2FN3O4S/c22-15-6-2-3-12(18(15)23)10-16-20(30)27(21(31)32-16)8-7-25-17(28)11-26-19(29)13-4-1-5-14(24)9-13/h1-6,9-10H,7-8,11H2,(H,25,28)(H,26,29)/b16-10-
• InChIKey: VWCSVWAXGYWGIO-YBEGLDIGSA-N
• XLogP: 3.71
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide?

The IUPAC name of N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide (CID 24538672) is N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide.

What is the SMILES notation for N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide?

The canonical SMILES for N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide is O=C(CNC(=O)c1cccc(F)c1)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O.

What is the InChIKey of N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide?

The InChIKey is VWCSVWAXGYWGIO-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O4S/c22-15-6-2-3-12(18(15)23)10-16-20(30)27(21(31)32-16)8-7-25-17(28)11-26-19(29)13-4-1-5-14(24)9-13/h1-6,9-10H,7-8,11H2,(H,25,28)(H,26,29)/b16-10-.

What are the key properties of N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide?

N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 496.35 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 24538672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).