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

C32H23BrF4N2O3S — CID 99655536

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

(2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 99655536) has the molecular formula C32H23BrF4N2O3S and a molecular weight of 671.51 g/mol. Its IUPAC name is (2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

• Compound Name: (2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• PubChem CID: 99655536
• Molecular Formula: C32H23BrF4N2O3S
• Molecular Weight: 671.51 g/mol
• Exact Mass: 670.05
• IUPAC Name: (2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• SMILES: O=c1/c(=C/c2cccc(Br)c2)sc2n1[C@@H](c1ccc(OC(F)F)cc1)C1=C(N=2)/C(=C\c2ccc(OC(F)F)cc2)CCC1
• InChI: InChI=1S/C32H23BrF4N2O3S/c33-22-5-1-3-19(16-22)17-26-29(40)39-28(20-9-13-24(14-10-20)42-31(36)37)25-6-2-4-21(27(25)38-32(39)43-26)15-18-7-11-23(12-8-18)41-30(34)35/h1,3,5,7-17,28,30-31H,2,4,6H2/b21-15-,26-17-/t28-/m0/s1
• InChIKey: AUAQFZVNRJQZMF-WPRCJNSLSA-N
• XLogP: 7.45
• 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	671.51
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 99655536) is (2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

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

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

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

The InChIKey is AUAQFZVNRJQZMF-WPRCJNSLSA-N. The full InChI is InChI=1S/C32H23BrF4N2O3S/c33-22-5-1-3-19(16-22)17-26-29(40)39-28(20-9-13-24(14-10-20)42-31(36)37)25-6-2-4-21(27(25)38-32(39)43-26)15-18-7-11-23(12-8-18)41-30(34)35/h1,3,5,7-17,28,30-31H,2,4,6H2/b21-15-,26-17-/t28-/m0/s1.

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

(2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 671.51 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S,9Z)-2-[(3-bromophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 99655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).