(6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C32H29ClN4O5S — CID 46742071

About (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46742071) has the molecular formula C32H29ClN4O5S and a molecular weight of 617.13 g/mol. Its IUPAC name is (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46742071
• Molecular Formula: C32H29ClN4O5S
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.15
• IUPAC Name: (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(Cl)c(OCCOc3ccc(CC=C)cc3OC)c(OC)c2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1
• InChI: InChI=1S/C32H29ClN4O5S/c1-5-8-20-11-12-25(26(17-20)39-3)41-13-14-42-28-24(33)16-21(18-27(28)40-4)15-23-29(34)37-32(35-30(23)38)43-31(36-37)22-10-7-6-9-19(22)2/h5-7,9-12,15-18,34H,1,8,13-14H2,2-4H3/b23-15+,34-29-
• InChIKey: SCYRBZBHBDHLEP-GVEDJOTNSA-N
• XLogP: 6.52
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46742071) is (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Cl)c(OCCOc3ccc(CC=C)cc3OC)c(OC)c2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1.

What is the InChIKey of (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is SCYRBZBHBDHLEP-GVEDJOTNSA-N. The full InChI is InChI=1S/C32H29ClN4O5S/c1-5-8-20-11-12-25(26(17-20)39-3)41-13-14-42-28-24(33)16-21(18-27(28)40-4)15-23-29(34)37-32(35-30(23)38)43-31(36-37)22-10-7-6-9-19(22)2/h5-7,9-12,15-18,34H,1,8,13-14H2,2-4H3/b23-15+,34-29-.

What are the key properties of (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 617.13 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46742071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).