2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

C36H26FN5O6S — CID 166549536

About 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 166549536) has the molecular formula C36H26FN5O6S and a molecular weight of 675.70 g/mol. Its IUPAC name is 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• PubChem CID: 166549536
• Molecular Formula: C36H26FN5O6S
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.16
• IUPAC Name: 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• SMILES: O=C1CN(c2c(O)cc3cc(NC(=O)Cc4ccc(-c5ccc6c7c(cccc57)C(=O)N6[C@H]5CCC(=O)NC5=O)cc4)ccc3c2F)SN1
• InChI: InChI=1S/C36H26FN5O6S/c37-33-23-9-8-21(15-20(23)16-28(43)34(33)41-17-31(46)40-49-41)38-30(45)14-18-4-6-19(7-5-18)22-10-11-26-32-24(22)2-1-3-25(32)36(48)42(26)27-12-13-29(44)39-35(27)47/h1-11,15-16,27,43H,12-14,17H2,(H,38,45)(H,40,46)(H,39,44,47)/t27-/m0/s1
• InChIKey: YJJLHYNKETXSTR-MHZLTWQESA-N
• XLogP: 4.95
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The IUPAC name of 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 166549536) is 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

What is the SMILES notation for 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The canonical SMILES for 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is O=C1CN(c2c(O)cc3cc(NC(=O)Cc4ccc(-c5ccc6c7c(cccc57)C(=O)N6[C@H]5CCC(=O)NC5=O)cc4)ccc3c2F)SN1.

What is the InChIKey of 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The InChIKey is YJJLHYNKETXSTR-MHZLTWQESA-N. The full InChI is InChI=1S/C36H26FN5O6S/c37-33-23-9-8-21(15-20(23)16-28(43)34(33)41-17-31(46)40-49-41)38-30(45)14-18-4-6-19(7-5-18)22-10-11-26-32-24(22)2-1-3-25(32)36(48)42(26)27-12-13-29(44)39-35(27)47/h1-11,15-16,27,43H,12-14,17H2,(H,38,45)(H,40,46)(H,39,44,47)/t27-/m0/s1.

What are the key properties of 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide has a molecular weight of 675.70 g/mol, XLogP of 4.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]phenyl]-N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is sourced from PubChem (CID 166549536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).