(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

C29H21Cl2N3O2S — CID 6512787

About (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 6512787) has the molecular formula C29H21Cl2N3O2S and a molecular weight of 546.48 g/mol. Its IUPAC name is (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

• Compound Name: (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
• PubChem CID: 6512787
• Molecular Formula: C29H21Cl2N3O2S
• Molecular Weight: 546.48 g/mol
• Exact Mass: 545.07
• IUPAC Name: (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
• SMILES: O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)c1
• InChI: InChI=1S/C29H21Cl2N3O2S/c30-22-11-7-18(8-12-22)15-21-4-2-6-25-27(21)32-29-33(28(25)19-9-13-23(31)14-10-19)26(17-37-29)20-3-1-5-24(16-20)34(35)36/h1,3,5,7-17,28H,2,4,6H2/b21-15+
• InChIKey: LOARZKMMQFPHFV-RCCKNPSSSA-N
• XLogP: 8.88
• TPSA: 58.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?

The IUPAC name of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 6512787) is (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

What is the SMILES notation for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?

The canonical SMILES for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)c1.

What is the InChIKey of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?

The InChIKey is LOARZKMMQFPHFV-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H21Cl2N3O2S/c30-22-11-7-18(8-12-22)15-21-4-2-6-25-27(21)32-29-33(28(25)19-9-13-23(31)14-10-19)26(17-37-29)20-3-1-5-24(16-20)34(35)36/h1,3,5,7-17,28H,2,4,6H2/b21-15+.

What are the key properties of (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?

(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 546.48 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 6512787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).