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

C27H25N3O6S — CID 23932254

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

2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (PubChem CID 23932254) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
• PubChem CID: 23932254
• Molecular Formula: C27H25N3O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
• SMILES: COc1ccc(C=c2sc3n(c2=O)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N=3)cc1OC
• InChI: InChI=1S/C27H25N3O6S/c1-27(2)13-18-23(19(31)14-27)24(16-6-8-17(9-7-16)30(33)34)29-25(32)22(37-26(29)28-18)12-15-5-10-20(35-3)21(11-15)36-4/h5-12,24H,13-14H2,1-4H3
• InChIKey: DMKLXKWADMAVBP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (CID 23932254) is 2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

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

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is COc1ccc(C=c2sc3n(c2=O)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N=3)cc1OC.

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

The InChIKey is DMKLXKWADMAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-27(2)13-18-23(19(31)14-27)24(16-6-8-17(9-7-16)30(33)34)29-25(32)22(37-26(29)28-18)12-15-5-10-20(35-3)21(11-15)36-4/h5-12,24H,13-14H2,1-4H3.

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

2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione has a molecular weight of 519.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is sourced from PubChem (CID 23932254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).