6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H25ClN4O4S2 — CID 3330202

About 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3330202) has the molecular formula C29H25ClN4O4S2 and a molecular weight of 593.13 g/mol. Its IUPAC name is 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3330202
• Molecular Formula: C29H25ClN4O4S2
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.10
• IUPAC Name: 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCSc3ccc(Cl)cc3)c(OCC)c2)C(=O)N=C2SC(COc3ccccc3)=NN21
• InChI: InChI=1S/C29H25ClN4O4S2/c1-2-36-25-17-19(8-13-24(25)37-14-15-39-22-11-9-20(30)10-12-22)16-23-27(31)34-29(32-28(23)35)40-26(33-34)18-38-21-6-4-3-5-7-21/h3-13,16-17,31H,2,14-15,18H2,1H3/b23-16?,31-27+
• InChIKey: LBYSLPVQBBNJKV-POMFCMIXSA-N
• XLogP: 6.61
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	6.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3330202) is 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCSc3ccc(Cl)cc3)c(OCC)c2)C(=O)N=C2SC(COc3ccccc3)=NN21.

What is the InChIKey of 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is LBYSLPVQBBNJKV-POMFCMIXSA-N. The full InChI is InChI=1S/C29H25ClN4O4S2/c1-2-36-25-17-19(8-13-24(25)37-14-15-39-22-11-9-20(30)10-12-22)16-23-27(31)34-29(32-28(23)35)40-26(33-34)18-38-21-6-4-3-5-7-21/h3-13,16-17,31H,2,14-15,18H2,1H3/b23-16?,31-27+.

What are the key properties of 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 593.13 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3330202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).