[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate

C19H17N3O7S2 — CID 16829452

About [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate

[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate (PubChem CID 16829452) has the molecular formula C19H17N3O7S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate
• PubChem CID: 16829452
• Molecular Formula: C19H17N3O7S2
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.05
• IUPAC Name: [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)c(OC)c1
• InChI: InChI=1S/C19H17N3O7S2/c1-10(23)20-18-21-22-19(31-18)30-9-12-6-14(24)16(8-28-12)29-17(25)13-5-4-11(26-2)7-15(13)27-3/h4-8H,9H2,1-3H3,(H,20,21,23)
• InChIKey: SXURCPRKKNFXNS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 129.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate?

The IUPAC name of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate (CID 16829452) is [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate.

What is the SMILES notation for [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate?

The canonical SMILES for [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)c(OC)c1.

What is the InChIKey of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate?

The InChIKey is SXURCPRKKNFXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7S2/c1-10(23)20-18-21-22-19(31-18)30-9-12-6-14(24)16(8-28-12)29-17(25)13-5-4-11(26-2)7-15(13)27-3/h4-8H,9H2,1-3H3,(H,20,21,23).

What are the key properties of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate?

[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate has a molecular weight of 463.49 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 16829452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).