[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate

C17H11BrClN3O5S2 — CID 18572873

IUPAC[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate
SMILESCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(Br)ccc3Cl)co2)s1
InChIInChI=1S/C17H11BrClN3O5S2/c1-8(23)20-16-21-22-17(29-16)28-7-10-5-13(24)14(6-26-10)27-15(25)11-4-9(18)2-3-12(11)19/h2-6H,7H2,1H3,(H,20,21,23)
InChIKeyAZSUUJKTOGPOAZ-UHFFFAOYSA-N
MW516.78 g/mol
LogP4.38
Rot. Bonds6

About [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate

[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate (PubChem CID 18572873) has the molecular formula C17H11BrClN3O5S2 and a molecular weight of 516.78 g/mol. Its IUPAC name is [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate
PubChem CID18572873
Molecular FormulaC17H11BrClN3O5S2
Molecular Weight516.78 g/mol
Exact Mass514.90
IUPAC Name[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate
SMILESCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(Br)ccc3Cl)co2)s1
InChIInChI=1S/C17H11BrClN3O5S2/c1-8(23)20-16-21-22-17(29-16)28-7-10-5-13(24)14(6-26-10)27-15(25)11-4-9(18)2-3-12(11)19/h2-6H,7H2,1H3,(H,20,21,23)
InChIKeyAZSUUJKTOGPOAZ-UHFFFAOYSA-N
XLogP4.38
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.78
LogP ≤ 54.38
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-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chlorobenzoate
CID 18572863
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2,4-dimethoxybenzoate
CID 16829452
[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] 4-chlorobutanoate
CID 7543155
[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
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-cyclopentylacetate
CID 7543145
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
CID 18572892
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
CID 18572977
[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate
CID 18573067

Frequently Asked Questions

What is the IUPAC name of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate (CID 18572873) is [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate is CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(Br)ccc3Cl)co2)s1.
What is the InChIKey of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate?
The InChIKey is AZSUUJKTOGPOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN3O5S2/c1-8(23)20-16-21-22-17(29-16)28-7-10-5-13(24)14(6-26-10)27-15(25)11-4-9(18)2-3-12(11)19/h2-6H,7H2,1H3,(H,20,21,23).
What are the key properties of [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate?
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate has a molecular weight of 516.78 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 18572873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).