[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate

C20H16N4O7S2 — CID 18572969

About [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate

[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate (PubChem CID 18572969) has the molecular formula C20H16N4O7S2 and a molecular weight of 488.50 g/mol. Its IUPAC name is [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

• Compound Name: [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate
• PubChem CID: 18572969
• Molecular Formula: C20H16N4O7S2
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.05
• IUPAC Name: [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate
• SMILES: Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H16N4O7S2/c1-10-2-3-12(6-14(10)24(28)29)18(27)31-16-8-30-13(7-15(16)25)9-32-20-23-22-19(33-20)21-17(26)11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3,(H,21,22,26)
• InChIKey: PFIUBWRKHZLHRD-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 154.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.57
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate (CID 18572969) is [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate.

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

The canonical SMILES for [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1[N+](=O)[O-].

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

The InChIKey is PFIUBWRKHZLHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7S2/c1-10-2-3-12(6-14(10)24(28)29)18(27)31-16-8-30-13(7-15(16)25)9-32-20-23-22-19(33-20)21-17(26)11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3,(H,21,22,26).

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

[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 488.50 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 18572969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).