N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide

C36H31N5O8S — CID 162407740

About N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide

N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide (PubChem CID 162407740) has the molecular formula C36H31N5O8S and a molecular weight of 693.74 g/mol. Its IUPAC name is N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide
• PubChem CID: 162407740
• Molecular Formula: C36H31N5O8S
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.19
• IUPAC Name: N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide
• SMILES: O=C(NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(C2=NN=CC(OCCO)C2)cc1
• InChI: InChI=1S/C36H31N5O8S/c42-13-14-47-25-18-30(41-39-19-25)20-1-3-21(4-2-20)33(45)37-11-12-38-35(50)40-22-5-8-27-26(15-22)34(46)49-36(27)28-9-6-23(43)16-31(28)48-32-17-24(44)7-10-29(32)36/h1-10,15-17,19,25,42-44H,11-14,18H2,(H,37,45)(H2,38,40,50)
• InChIKey: MQJNTCZUMCZRCX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 183.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide?

The IUPAC name of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide (CID 162407740) is N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide.

What is the SMILES notation for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide?

The canonical SMILES for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide is O=C(NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(C2=NN=CC(OCCO)C2)cc1.

What is the InChIKey of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide?

The InChIKey is MQJNTCZUMCZRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O8S/c42-13-14-47-25-18-30(41-39-19-25)20-1-3-21(4-2-20)33(45)37-11-12-38-35(50)40-22-5-8-27-26(15-22)34(46)49-36(27)28-9-6-23(43)16-31(28)48-32-17-24(44)7-10-29(32)36/h1-10,15-17,19,25,42-44H,11-14,18H2,(H,37,45)(H2,38,40,50).

What are the key properties of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide?

N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide has a molecular weight of 693.74 g/mol, XLogP of 3.94, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide is sourced from PubChem (CID 162407740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).