5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C30H25FN4O8S2 — CID 155764430

About 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155764430) has the molecular formula C30H25FN4O8S2 and a molecular weight of 652.68 g/mol. Its IUPAC name is 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 155764430
• Molecular Formula: C30H25FN4O8S2
• Molecular Weight: 652.68 g/mol
• Exact Mass: 652.11
• IUPAC Name: 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(OCc3ccccc3)cc3ccc(C4=CCN(S(=O)(=O)Cc5ccc([N+](=O)[O-])cc5)C4)cc3c2F)S(=O)(=O)N1
• InChI: InChI=1S/C30H25FN4O8S2/c31-29-26-14-22(24-12-13-33(16-24)44(39,40)19-21-6-10-25(11-7-21)35(37)38)8-9-23(26)15-27(43-18-20-4-2-1-3-5-20)30(29)34-17-28(36)32-45(34,41)42/h1-12,14-15H,13,16-19H2,(H,32,36)
• InChIKey: VTUGFTOBJNHJIU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 156.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155764430) is 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(OCc3ccccc3)cc3ccc(C4=CCN(S(=O)(=O)Cc5ccc([N+](=O)[O-])cc5)C4)cc3c2F)S(=O)(=O)N1.

What is the InChIKey of 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is VTUGFTOBJNHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O8S2/c31-29-26-14-22(24-12-13-33(16-24)44(39,40)19-21-6-10-25(11-7-21)35(37)38)8-9-23(26)15-27(43-18-20-4-2-1-3-5-20)30(29)34-17-28(36)32-45(34,41)42/h1-12,14-15H,13,16-19H2,(H,32,36).

What are the key properties of 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 652.68 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155764430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).