(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one

C34H30N4O2S2 — CID 155277459

About (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one

(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one (PubChem CID 155277459) has the molecular formula C34H30N4O2S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one
• PubChem CID: 155277459
• Molecular Formula: C34H30N4O2S2
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.18
• IUPAC Name: (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one
• SMILES: O=C1C(c2ccc3cccc4c3c2NC2(CCSCC2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC1(CCSCC1)N3
• InChI: InChI=1S/C34H30N4O2S2/c39-31-27(21-9-7-19-3-1-5-23-25(19)29(21)37-33(35-23)11-15-41-16-12-33)32(40)28(31)22-10-8-20-4-2-6-24-26(20)30(22)38-34(36-24)13-17-42-18-14-34/h1-10,35-37,39H,11-18H2/b28-22-
• InChIKey: WRKGPRXQTKPGNG-SLMZUGIISA-N
• XLogP: 6.02
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one?

The IUPAC name of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one (CID 155277459) is (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one?

The canonical SMILES for (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one is O=C1C(c2ccc3cccc4c3c2NC2(CCSCC2)N4)=C(O)/C1=c1\ccc2cccc3c2c1=NC1(CCSCC1)N3.

What is the InChIKey of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one?

The InChIKey is WRKGPRXQTKPGNG-SLMZUGIISA-N. The full InChI is InChI=1S/C34H30N4O2S2/c39-31-27(21-9-7-19-3-1-5-23-25(19)29(21)37-33(35-23)11-15-41-16-12-33)32(40)28(31)22-10-8-20-4-2-6-24-26(20)30(22)38-34(36-24)13-17-42-18-14-34/h1-10,35-37,39H,11-18H2/b28-22-.

What are the key properties of (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one?

(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one has a molecular weight of 590.77 g/mol, XLogP of 6.02, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155277459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).