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

C30H21Cl2FN2OS — CID 6519533

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

(2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 6519533) has the molecular formula C30H21Cl2FN2OS and a molecular weight of 547.48 g/mol. Its IUPAC name is (2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

• Compound Name: (2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• PubChem CID: 6519533
• Molecular Formula: C30H21Cl2FN2OS
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.07
• IUPAC Name: (2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• SMILES: O=c1/c(=C/c2ccccc2F)sc2n1C(c1ccccc1Cl)C1=C(N=2)/C(=C/c2ccccc2Cl)CCC1
• InChI: InChI=1S/C30H21Cl2FN2OS/c31-23-13-4-1-8-18(23)16-20-10-7-12-22-27(20)34-30-35(28(22)21-11-3-5-14-24(21)32)29(36)26(37-30)17-19-9-2-6-15-25(19)33/h1-6,8-9,11,13-17,28H,7,10,12H2/b20-16+,26-17-
• InChIKey: DXUQNVPBTQGZAH-JSUKULMQSA-N
• XLogP: 6.93
• TPSA: 34.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 6519533) is (2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

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

The canonical SMILES for (2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is O=c1/c(=C/c2ccccc2F)sc2n1C(c1ccccc1Cl)C1=C(N=2)/C(=C/c2ccccc2Cl)CCC1.

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

The InChIKey is DXUQNVPBTQGZAH-JSUKULMQSA-N. The full InChI is InChI=1S/C30H21Cl2FN2OS/c31-23-13-4-1-8-18(23)16-20-10-7-12-22-27(20)34-30-35(28(22)21-11-3-5-14-24(21)32)29(36)26(37-30)17-19-9-2-6-15-25(19)33/h1-6,8-9,11,13-17,28H,7,10,12H2/b20-16+,26-17-.

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

(2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 547.48 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 6519533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).