dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

C26H26N4O5S — CID 135402353

About dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 135402353) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 135402353
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C3=NN/C(=N/c4ccc(OC)cc4)SC3)c2C)c1
• InChI: InChI=1S/C26H26N4O5S/c1-15-10-22(23-14-36-26(29-28-23)27-19-6-8-21(33-3)9-7-19)16(2)30(15)20-12-17(24(31)34-4)11-18(13-20)25(32)35-5/h6-13H,14H2,1-5H3,(H,27,29)
• InChIKey: WNHSJUMCIKPRFS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (CID 135402353) is dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C3=NN/C(=N/c4ccc(OC)cc4)SC3)c2C)c1.

What is the InChIKey of dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is WNHSJUMCIKPRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-15-10-22(23-14-36-26(29-28-23)27-19-6-8-21(33-3)9-7-19)16(2)30(15)20-12-17(24(31)34-4)11-18(13-20)25(32)35-5/h6-13H,14H2,1-5H3,(H,27,29).

What are the key properties of dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?

dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135402353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).