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

C32H27N3O5S — CID 129438931

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

(5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (PubChem CID 129438931) has the molecular formula C32H27N3O5S and a molecular weight of 565.65 g/mol. Its IUPAC name is (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one.

Molecular Properties

• Compound Name: (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• PubChem CID: 129438931
• Molecular Formula: C32H27N3O5S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.17
• IUPAC Name: (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
• SMILES: COc1ccc(/C=C2\CCCC3=C2N=c2sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H27N3O5S/c1-39-25-13-9-20(10-14-25)17-23-6-4-8-27-29(23)33-32-34(30(27)22-11-15-26(40-2)16-12-22)31(36)28(41-32)19-21-5-3-7-24(18-21)35(37)38/h3,5,7,9-19,30H,4,6,8H2,1-2H3/b23-17+,28-19?/t30-/m1/s1
• InChIKey: JJCOIPWPCWJDCS-MQPXPXQXSA-N
• XLogP: 5.41
• TPSA: 95.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one (CID 129438931) is (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)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 (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one?

The canonical SMILES for (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is COc1ccc(/C=C2\CCCC3=C2N=c2sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1.

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

The InChIKey is JJCOIPWPCWJDCS-MQPXPXQXSA-N. The full InChI is InChI=1S/C32H27N3O5S/c1-39-25-13-9-20(10-14-25)17-23-6-4-8-27-29(23)33-32-34(30(27)22-11-15-26(40-2)16-12-22)31(36)28(41-32)19-21-5-3-7-24(18-21)35(37)38/h3,5,7,9-19,30H,4,6,8H2,1-2H3/b23-17+,28-19?/t30-/m1/s1.

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

(5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one has a molecular weight of 565.65 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one is sourced from PubChem (CID 129438931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).