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

C25H19N3O5S2 — CID 18572977

IUPAC[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
SMILESO=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H19N3O5S2/c29-20-12-19(14-34-25-28-27-24(35-25)26-22(30)17-8-9-17)32-13-21(20)33-23(31)18-10-6-16(7-11-18)15-4-2-1-3-5-15/h1-7,10-13,17H,8-9,14H2,(H,26,27,30)
InChIKeyQNVFUALBEWZRMV-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.02
Rot. Bonds8

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

[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate (PubChem CID 18572977) has the molecular formula C25H19N3O5S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
PubChem CID18572977
Molecular FormulaC25H19N3O5S2
Molecular Weight505.58 g/mol
Exact Mass505.08
IUPAC Name[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
SMILESO=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H19N3O5S2/c29-20-12-19(14-34-25-28-27-24(35-25)26-22(30)17-8-9-17)32-13-21(20)33-23(31)18-10-6-16(7-11-18)15-4-2-1-3-5-15/h1-7,10-13,17H,8-9,14H2,(H,26,27,30)
InChIKeyQNVFUALBEWZRMV-UHFFFAOYSA-N
XLogP5.02
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate
CID 18572969
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chlorobenzoate
CID 18572863
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
CID 18572892
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-methylbenzoate
CID 18572889
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate
CID 7543182
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-fluorobenzoate
CID 18572899
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate
CID 18572924
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-ethoxybenzoate
CID 16829466
[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate
CID 18573067
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-cyclopentylacetate
CID 7543145
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate
CID 18572873
[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate
CID 18573093

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate?
The IUPAC name of [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate (CID 18572977) is [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate?
The canonical SMILES for [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate is O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate?
The InChIKey is QNVFUALBEWZRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S2/c29-20-12-19(14-34-25-28-27-24(35-25)26-22(30)17-8-9-17)32-13-21(20)33-23(31)18-10-6-16(7-11-18)15-4-2-1-3-5-15/h1-7,10-13,17H,8-9,14H2,(H,26,27,30).
What are the key properties of [6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate?
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate has a molecular weight of 505.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-phenylbenzoate is sourced from PubChem (CID 18572977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).