6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C21H16Cl2N4O3S — CID 175679602

About 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679602) has the molecular formula C21H16Cl2N4O3S and a molecular weight of 475.36 g/mol. Its IUPAC name is 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 175679602
• Molecular Formula: C21H16Cl2N4O3S
• Molecular Weight: 475.36 g/mol
• Exact Mass: 474.03
• IUPAC Name: 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: O=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(Cl)c(O)c2Cl)s1
• InChI: InChI=1S/C21H16Cl2N4O3S/c22-14-7-6-13(16(23)17(14)28)18-25-24-15(31-18)11-27-20(30)26(19(29)21(27)8-9-21)10-12-4-2-1-3-5-12/h1-7,28H,8-11H2
• InChIKey: FIRZUVXZTAUPHA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.36
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679602) is 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(Cl)c(O)c2Cl)s1.

What is the InChIKey of 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The InChIKey is FIRZUVXZTAUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S/c22-14-7-6-13(16(23)17(14)28)18-25-24-15(31-18)11-27-20(30)26(19(29)21(27)8-9-21)10-12-4-2-1-3-5-12/h1-7,28H,8-11H2.

What are the key properties of 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 475.36 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-4-[[5-(2,4-dichloro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 175679602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).