8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

C28H27N3O7S — CID 23735261

About 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (PubChem CID 23735261) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

Molecular Properties

• Compound Name: 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
• PubChem CID: 23735261
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.16
• IUPAC Name: 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
• SMILES: COc1cc(C=c2sc3n(c2=O)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N=3)cc(OC)c1OC
• InChI: InChI=1S/C28H27N3O7S/c1-28(2)13-18-23(19(32)14-28)24(16-7-6-8-17(12-16)31(34)35)30-26(33)22(39-27(30)29-18)11-15-9-20(36-3)25(38-5)21(10-15)37-4/h6-12,24H,13-14H2,1-5H3
• InChIKey: IYWHUJBNONSTKV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?

The IUPAC name of 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (CID 23735261) is 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

What is the SMILES notation for 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?

The canonical SMILES for 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is COc1cc(C=c2sc3n(c2=O)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N=3)cc(OC)c1OC.

What is the InChIKey of 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?

The InChIKey is IYWHUJBNONSTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-28(2)13-18-23(19(32)14-28)24(16-7-6-8-17(12-16)31(34)35)30-26(33)22(39-27(30)29-18)11-15-9-20(36-3)25(38-5)21(10-15)37-4/h6-12,24H,13-14H2,1-5H3.

What are the key properties of 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?

8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione has a molecular weight of 549.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is sourced from PubChem (CID 23735261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).