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

C30H21Cl2N3O3S — CID 98420812

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

(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 98420812) has the molecular formula C30H21Cl2N3O3S and a molecular weight of 574.49 g/mol. Its IUPAC name is (2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

• Compound Name: (2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• PubChem CID: 98420812
• Molecular Formula: C30H21Cl2N3O3S
• Molecular Weight: 574.49 g/mol
• Exact Mass: 573.07
• IUPAC Name: (2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• SMILES: O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C\c2ccc(Cl)cc2)CCC1
• InChI: InChI=1S/C30H21Cl2N3O3S/c31-22-11-7-18(8-12-22)15-21-4-2-6-25-27(21)33-30-34(28(25)20-9-13-23(32)14-10-20)29(36)26(39-30)17-19-3-1-5-24(16-19)35(37)38/h1,3,5,7-17,28H,2,4,6H2/b21-15-,26-17+/t28-/m0/s1
• InChIKey: ONWYJRIGTWYJEU-UZFOFPPESA-N
• XLogP: 6.70
• TPSA: 77.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 98420812) is (2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

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

The canonical SMILES for (2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C\c2ccc(Cl)cc2)CCC1.

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

The InChIKey is ONWYJRIGTWYJEU-UZFOFPPESA-N. The full InChI is InChI=1S/C30H21Cl2N3O3S/c31-22-11-7-18(8-12-22)15-21-4-2-6-25-27(21)33-30-34(28(25)20-9-13-23(32)14-10-20)29(36)26(39-30)17-19-3-1-5-24(16-19)35(37)38/h1,3,5,7-17,28H,2,4,6H2/b21-15-,26-17+/t28-/m0/s1.

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

(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 574.49 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 98420812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).