6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H30N4O4S — CID 3263328

About 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3263328) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3263328
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3c(C)cccc3C)c(OCC)c2)C(=O)N=C2SC(C(C)C)=NN21
• InChI: InChI=1S/C27H30N4O4S/c1-6-33-22-15-19(10-11-21(22)34-12-13-35-23-17(4)8-7-9-18(23)5)14-20-24(28)31-27(29-25(20)32)36-26(30-31)16(2)3/h7-11,14-16,28H,6,12-13H2,1-5H3/b20-14?,28-24+
• InChIKey: BRSUWIUZIFMIFP-IMCRSIRXSA-N
• XLogP: 5.44
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3263328) is 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3c(C)cccc3C)c(OCC)c2)C(=O)N=C2SC(C(C)C)=NN21.

What is the InChIKey of 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is BRSUWIUZIFMIFP-IMCRSIRXSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-6-33-22-15-19(10-11-21(22)34-12-13-35-23-17(4)8-7-9-18(23)5)14-20-24(28)31-27(29-25(20)32)36-26(30-31)16(2)3/h7-11,14-16,28H,6,12-13H2,1-5H3/b20-14?,28-24+.

What are the key properties of 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 506.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3263328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).