[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate

C12H11N3O3S — CID 787304

IUPAC[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C12H11N3O3S/c1-7-14-15-12(19-7)13-11(17)9-3-5-10(6-4-9)18-8(2)16/h3-6H,1-2H3,(H,13,15,17)
InChIKeyWBUOSKLWVZTPIN-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.02
Rot. Bonds3

About [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate

[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 787304) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID787304
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C12H11N3O3S/c1-7-14-15-12(19-7)13-11(17)9-3-5-10(6-4-9)18-8(2)16/h3-6H,1-2H3,(H,13,15,17)
InChIKeyWBUOSKLWVZTPIN-UHFFFAOYSA-N
XLogP2.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate (CID 787304) is [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1.
What is the InChIKey of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is WBUOSKLWVZTPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-14-15-12(19-7)13-11(17)9-3-5-10(6-4-9)18-8(2)16/h3-6H,1-2H3,(H,13,15,17).
What are the key properties of [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 277.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 787304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).