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

C13H13N3O3S — CID 1091095

IUPAC[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1
InChIInChI=1S/C13H13N3O3S/c1-3-11-15-16-13(20-11)14-12(18)9-4-6-10(7-5-9)19-8(2)17/h4-7H,3H2,1-2H3,(H,14,16,18)
InChIKeyFDHDLIRMSWOKTJ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.28
Rot. Bonds4

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

[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 1091095) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID1091095
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1
InChIInChI=1S/C13H13N3O3S/c1-3-11-15-16-13(20-11)14-12(18)9-4-6-10(7-5-9)19-8(2)17/h4-7H,3H2,1-2H3,(H,14,16,18)
InChIKeyFDHDLIRMSWOKTJ-UHFFFAOYSA-N
XLogP2.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.28
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

[4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 17320140
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylethoxy)benzamide
CID 54787314
4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 825355
4-[(carbamoylamino)methyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 29410337
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
4-ethyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109769
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 743085
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 26197220
4-(difluoromethoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109400

Frequently Asked Questions

What is the IUPAC name of [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate (CID 1091095) is [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate is CCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1.
What is the InChIKey of [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is FDHDLIRMSWOKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-3-11-15-16-13(20-11)14-12(18)9-4-6-10(7-5-9)19-8(2)17/h4-7H,3H2,1-2H3,(H,14,16,18).
What are the key properties of [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 291.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 1091095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).