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

C22H17N3O5S2 — CID 18572924

IUPAC[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc4ccccc34)co2)s1
InChIInChI=1S/C22H17N3O5S2/c1-2-19(27)23-21-24-25-22(32-21)31-12-14-10-17(26)18(11-29-14)30-20(28)16-9-5-7-13-6-3-4-8-15(13)16/h3-11H,2,12H2,1H3,(H,23,24,27)
InChIKeyVVAMSXZCAUCEHZ-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.50
Rot. Bonds7

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

[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate (PubChem CID 18572924) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate
PubChem CID18572924
Molecular FormulaC22H17N3O5S2
Molecular Weight467.53 g/mol
Exact Mass467.06
IUPAC Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc4ccccc34)co2)s1
InChIInChI=1S/C22H17N3O5S2/c1-2-19(27)23-21-24-25-22(32-21)31-12-14-10-17(26)18(11-29-14)30-20(28)16-9-5-7-13-6-3-4-8-15(13)16/h3-11H,2,12H2,1H3,(H,23,24,27)
InChIKeyVVAMSXZCAUCEHZ-UHFFFAOYSA-N
XLogP4.50
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.50
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] naphthalene-1-carboxylate with MolForge

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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] 2-ethoxybenzoate
CID 16829466
[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
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] naphthalene-1-carboxylate
CID 7267898
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate
CID 7543182
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate
CID 18572873
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate
CID 16829452
[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-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
CID 18572977
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
CID 7543138

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate?
The IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate (CID 18572924) is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate?
The canonical SMILES for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate is CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc4ccccc34)co2)s1.
What is the InChIKey of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate?
The InChIKey is VVAMSXZCAUCEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c1-2-19(27)23-21-24-25-22(32-21)31-12-14-10-17(26)18(11-29-14)30-20(28)16-9-5-7-13-6-3-4-8-15(13)16/h3-11H,2,12H2,1H3,(H,23,24,27).
What are the key properties of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate?
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 4.50, 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] naphthalene-1-carboxylate is sourced from PubChem (CID 18572924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).