6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C29H24ClN3O4S — CID 3426036

About 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3426036) has the molecular formula C29H24ClN3O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3426036
• Molecular Formula: C29H24ClN3O4S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.12
• IUPAC Name: 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCCOc3ccc(Cl)cc3)c(OC)c2)C(=O)N=C2SC=C(c3ccccc3)N21
• InChI: InChI=1S/C29H24ClN3O4S/c1-35-26-17-19(8-13-25(26)37-15-5-14-36-22-11-9-21(30)10-12-22)16-23-27(31)33-24(20-6-3-2-4-7-20)18-38-29(33)32-28(23)34/h2-4,6-13,16-18,31H,5,14-15H2,1H3/b23-16?,31-27+
• InChIKey: RLHRWIMJCUFLSY-POMFCMIXSA-N
• XLogP: 6.50
• TPSA: 84.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3426036) is 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCCOc3ccc(Cl)cc3)c(OC)c2)C(=O)N=C2SC=C(c3ccccc3)N21.

What is the InChIKey of 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is RLHRWIMJCUFLSY-POMFCMIXSA-N. The full InChI is InChI=1S/C29H24ClN3O4S/c1-35-26-17-19(8-13-25(26)37-15-5-14-36-22-11-9-21(30)10-12-22)16-23-27(31)33-24(20-6-3-2-4-7-20)18-38-29(33)32-28(23)34/h2-4,6-13,16-18,31H,5,14-15H2,1H3/b23-16?,31-27+.

What are the key properties of 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 546.05 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3426036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).