5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C30H25N3O3S2 — CID 102454301

About 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 102454301) has the molecular formula C30H25N3O3S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 102454301
• Molecular Formula: C30H25N3O3S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.13
• IUPAC Name: 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)C(=Cc2ncc(C=C3C=C(c4ccccc4)OC(c4ccccc4)=C3)s2)C(=O)N(CC)C1=S
• InChI: InChI=1S/C30H25N3O3S2/c1-3-32-28(34)24(29(35)33(4-2)30(32)37)18-27-31-19-23(38-27)15-20-16-25(21-11-7-5-8-12-21)36-26(17-20)22-13-9-6-10-14-22/h5-19H,3-4H2,1-2H3
• InChIKey: NDWIWLVLVYRDFK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 102454301) is 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ncc(C=C3C=C(c4ccccc4)OC(c4ccccc4)=C3)s2)C(=O)N(CC)C1=S.

What is the InChIKey of 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is NDWIWLVLVYRDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S2/c1-3-32-28(34)24(29(35)33(4-2)30(32)37)18-27-31-19-23(38-27)15-20-16-25(21-11-7-5-8-12-21)36-26(17-20)22-13-9-6-10-14-22/h5-19H,3-4H2,1-2H3.

What are the key properties of 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 539.68 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 102454301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).