5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H21BrN4O3S2 — CID 91164847

About 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91164847) has the molecular formula C28H21BrN4O3S2 and a molecular weight of 605.54 g/mol. Its IUPAC name is 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91164847
• Molecular Formula: C28H21BrN4O3S2
• Molecular Weight: 605.54 g/mol
• Exact Mass: 604.02
• IUPAC Name: 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CN(C)c1nc(-c2ccc(Br)cc2)c(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)s1
• InChI: InChI=1S/C28H21BrN4O3S2/c1-32(2)28-30-24(17-8-10-18(29)11-9-17)23(38-28)16-22-25(34)31-27(37)33(26(22)35)19-12-14-21(15-13-19)36-20-6-4-3-5-7-20/h3-16H,1-2H3,(H,31,34,37)
• InChIKey: QSIYKLZUVXLBIH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91164847) is 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1nc(-c2ccc(Br)cc2)c(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)s1.

What is the InChIKey of 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is QSIYKLZUVXLBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN4O3S2/c1-32(2)28-30-24(17-8-10-18(29)11-9-17)23(38-28)16-22-25(34)31-27(37)33(26(22)35)19-12-14-21(15-13-19)36-20-6-4-3-5-7-20/h3-16H,1-2H3,(H,31,34,37).

What are the key properties of 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 605.54 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-bromophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91164847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).