[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate

C20H19N3O5S2 — CID 18572892

IUPAC[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(C)cc(C)c3)co2)s1
InChIInChI=1S/C20H19N3O5S2/c1-4-17(25)21-19-22-23-20(30-19)29-10-14-8-15(24)16(9-27-14)28-18(26)13-6-11(2)5-12(3)7-13/h5-9H,4,10H2,1-3H3,(H,21,22,25)
InChIKeyZNZVBIORJOOVLY-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.97
Rot. Bonds7

About [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate

[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate (PubChem CID 18572892) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
PubChem CID18572892
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(C)cc(C)c3)co2)s1
InChIInChI=1S/C20H19N3O5S2/c1-4-17(25)21-19-22-23-20(30-19)29-10-14-8-15(24)16(9-27-14)28-18(26)13-6-11(2)5-12(3)7-13/h5-9H,4,10H2,1-3H3,(H,21,22,25)
InChIKeyZNZVBIORJOOVLY-UHFFFAOYSA-N
XLogP3.97
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.97
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'}

Analyze [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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] 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-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate
CID 7543182
[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate
CID 18573067
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 18572934
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
CID 7543138
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chlorobenzoate
CID 18572863
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
CID 18572977
[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] 5-bromo-2-chlorobenzoate
CID 18572873

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate?
The IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate (CID 18572892) is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate.
What is the SMILES notation for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate?
The canonical SMILES for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate is CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(C)cc(C)c3)co2)s1.
What is the InChIKey of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate?
The InChIKey is ZNZVBIORJOOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-4-17(25)21-19-22-23-20(30-19)29-10-14-8-15(24)16(9-27-14)28-18(26)13-6-11(2)5-12(3)7-13/h5-9H,4,10H2,1-3H3,(H,21,22,25).
What are the key properties of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate?
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate has a molecular weight of 445.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate is sourced from PubChem (CID 18572892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).