[4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate

C15H10FN3O2S — CID 168719676

IUPAC[4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate
SMILESNc1nnc(-c2ccc(OC(=O)c3ccccc3)cc2F)s1
InChIInChI=1S/C15H10FN3O2S/c16-12-8-10(21-14(20)9-4-2-1-3-5-9)6-7-11(12)13-18-19-15(17)22-13/h1-8H,(H2,17,19)
InChIKeyRRLJNDBVMIVLOA-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.15
Rot. Bonds3

About [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate

[4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate (PubChem CID 168719676) has the molecular formula C15H10FN3O2S and a molecular weight of 315.33 g/mol. Its IUPAC name is [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate.

Molecular Properties

Compound Name[4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate
PubChem CID168719676
Molecular FormulaC15H10FN3O2S
Molecular Weight315.33 g/mol
Exact Mass315.05
IUPAC Name[4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate
SMILESNc1nnc(-c2ccc(OC(=O)c3ccccc3)cc2F)s1
InChIInChI=1S/C15H10FN3O2S/c16-12-8-10(21-14(20)9-4-2-1-3-5-9)6-7-11(12)13-18-19-15(17)22-13/h1-8H,(H2,17,19)
InChIKeyRRLJNDBVMIVLOA-UHFFFAOYSA-N
XLogP3.15
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.15
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

(3-amino-4-methoxyphenyl) benzoate
CID 59041635
[4-fluoro-3-(fluoromethyl)phenyl] benzoate
CID 165144125
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
2H-benzotriazol-5-yl benzoate
CID 20670774
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157
2,3-dihydro-1-benzofuran-6-yl benzoate
CID 90777850
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
phenyl 3,4-diaminobenzoate
CID 22184045

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate?
The IUPAC name of [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate (CID 168719676) is [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate.
What is the SMILES notation for [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate?
The canonical SMILES for [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate is Nc1nnc(-c2ccc(OC(=O)c3ccccc3)cc2F)s1.
What is the InChIKey of [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate?
The InChIKey is RRLJNDBVMIVLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O2S/c16-12-8-10(21-14(20)9-4-2-1-3-5-9)6-7-11(12)13-18-19-15(17)22-13/h1-8H,(H2,17,19).
What are the key properties of [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate?
[4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate has a molecular weight of 315.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-1,3,4-thiadiazol-2-yl)-3-fluorophenyl] benzoate is sourced from PubChem (CID 168719676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).