(2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one

C32H23F5N2O3S — CID 75408826

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

(2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 75408826) has the molecular formula C32H23F5N2O3S and a molecular weight of 610.60 g/mol. Its IUPAC name is (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

• Compound Name: (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• PubChem CID: 75408826
• Molecular Formula: C32H23F5N2O3S
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.13
• IUPAC Name: (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]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(c1ccc(OC(F)F)cc1)C1=C(N=2)/C(=C\c2ccc(OC(F)F)cc2)CCC1
• InChI: InChI=1S/C32H23F5N2O3S/c33-25-7-2-1-4-20(25)17-26-29(40)39-28(19-10-14-23(15-11-19)42-31(36)37)24-6-3-5-21(27(24)38-32(39)43-26)16-18-8-12-22(13-9-18)41-30(34)35/h1-2,4,7-17,28,30-31H,3,5-6H2/b21-16-,26-17+
• InChIKey: QXNQAOJBYQAFPC-KIQQHJQASA-N
• XLogP: 6.82
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?

The IUPAC name of (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 75408826) is (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]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 (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?

The canonical SMILES for (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]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(c1ccc(OC(F)F)cc1)C1=C(N=2)/C(=C\c2ccc(OC(F)F)cc2)CCC1.

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

The InChIKey is QXNQAOJBYQAFPC-KIQQHJQASA-N. The full InChI is InChI=1S/C32H23F5N2O3S/c33-25-7-2-1-4-20(25)17-26-29(40)39-28(19-10-14-23(15-11-19)42-31(36)37)24-6-3-5-21(27(24)38-32(39)43-26)16-18-8-12-22(13-9-18)41-30(34)35/h1-2,4,7-17,28,30-31H,3,5-6H2/b21-16-,26-17+.

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

(2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 610.60 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-2-[(2-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 75408826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).