[2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate

C11H9N3O3S — CID 5182385

IUPAC[2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nncs1
InChIInChI=1S/C11H9N3O3S/c1-7(15)17-9-5-3-2-4-8(9)10(16)13-11-14-12-6-18-11/h2-6H,1H3,(H,13,14,16)
InChIKeyVGHOQTZLBQIMSZ-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.72
Rot. Bonds3

About [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate

[2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate (PubChem CID 5182385) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate
PubChem CID5182385
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name[2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nncs1
InChIInChI=1S/C11H9N3O3S/c1-7(15)17-9-5-3-2-4-8(9)10(16)13-11-14-12-6-18-11/h2-6H,1H3,(H,13,14,16)
InChIKeyVGHOQTZLBQIMSZ-UHFFFAOYSA-N
XLogP1.72
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bas 07005712
CID 656143
ethyl [(5E)-5-{[(2-methoxyphenyl)carbonyl]imino}-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetate
CID 665316
2-methoxy-N-[(2-propyl-2H-tetrazol-5-yl)carbamothioyl]benzamide
CID 936801
3-methoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 4055929
2-ethoxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 750667
2,4-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 821625
2-ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 871221
2-ethoxy-N-(1H-tetrazol-5-yl)benzamide
CID 896527
2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1500051
Ethyl (5-{[(2-ethoxyphenyl)carbonyl]amino}-1,3,4-thiadiazol-2-yl)acetate
CID 2164999
N-(5-(Methylthio)-1,3,4-thiadiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide
CID 4693998
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenoxybenzamide
CID 2576449

Frequently Asked Questions

What is the IUPAC name of [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate?
The IUPAC name of [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate (CID 5182385) is [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate?
The canonical SMILES for [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1nncs1.
What is the InChIKey of [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate?
The InChIKey is VGHOQTZLBQIMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-7(15)17-9-5-3-2-4-8(9)10(16)13-11-14-12-6-18-11/h2-6H,1H3,(H,13,14,16).
What are the key properties of [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate?
[2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate has a molecular weight of 263.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 5182385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).