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

C31H23BrF4N2O2S — CID 127254625

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

(9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 127254625) has the molecular formula C31H23BrF4N2O2S and a molecular weight of 643.50 g/mol. Its IUPAC name is (9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

• Compound Name: (9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
• PubChem CID: 127254625
• Molecular Formula: C31H23BrF4N2O2S
• Molecular Weight: 643.50 g/mol
• Exact Mass: 642.06
• IUPAC Name: (9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
• SMILES: FC(F)Oc1ccc(/C=C2/CCCC3=C2N=C2SC=C(c4ccc(Br)cc4)N2C3c2ccc(OC(F)F)cc2)cc1
• InChI: InChI=1S/C31H23BrF4N2O2S/c32-22-10-6-19(7-11-22)26-17-41-31-37-27-21(16-18-4-12-23(13-5-18)39-29(33)34)2-1-3-25(27)28(38(26)31)20-8-14-24(15-9-20)40-30(35)36/h4-17,28-30H,1-3H2/b21-16-
• InChIKey: NSTKZNZAZZRSIE-PGMHBOJBSA-N
• XLogP: 9.63
• TPSA: 34.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.50
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 127254625) is (9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

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

The canonical SMILES for (9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is FC(F)Oc1ccc(/C=C2/CCCC3=C2N=C2SC=C(c4ccc(Br)cc4)N2C3c2ccc(OC(F)F)cc2)cc1.

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

The InChIKey is NSTKZNZAZZRSIE-PGMHBOJBSA-N. The full InChI is InChI=1S/C31H23BrF4N2O2S/c32-22-10-6-19(7-11-22)26-17-41-31-37-27-21(16-18-4-12-23(13-5-18)39-29(33)34)2-1-3-25(27)28(38(26)31)20-8-14-24(15-9-20)40-30(35)36/h4-17,28-30H,1-3H2/b21-16-.

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

(9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 643.50 g/mol, XLogP of 9.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 127254625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).