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

C22H15N3O7S2 — CID 18572995

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

[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate (PubChem CID 18572995) has the molecular formula C22H15N3O7S2 and a molecular weight of 497.51 g/mol. Its IUPAC name is [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate
• PubChem CID: 18572995
• Molecular Formula: C22H15N3O7S2
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.04
• IUPAC Name: [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate
• SMILES: O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H15N3O7S2/c26-15-8-13(10-33-22-25-24-21(34-22)23-18(27)11-5-6-11)30-9-17(15)32-20(29)14-7-12-3-1-2-4-16(12)31-19(14)28/h1-4,7-9,11H,5-6,10H2,(H,23,24,27)
• InChIKey: SUFHIKALVDAEIU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 141.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate?

The IUPAC name of [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate (CID 18572995) is [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate.

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

The canonical SMILES for [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate is O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cc2ccccc2oc1=O.

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

The InChIKey is SUFHIKALVDAEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O7S2/c26-15-8-13(10-33-22-25-24-21(34-22)23-18(27)11-5-6-11)30-9-17(15)32-20(29)14-7-12-3-1-2-4-16(12)31-19(14)28/h1-4,7-9,11H,5-6,10H2,(H,23,24,27).

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

[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 2-oxochromene-3-carboxylate has a molecular weight of 497.51 g/mol, XLogP of 3.46, 7 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] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 18572995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).