2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

C17H12FN3O3S — CID 3177895

IUPAC2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C17H12FN3O3S/c18-11-7-5-10(6-8-11)9-14-20-21-17(25-14)19-15(22)12-3-1-2-4-13(12)16(23)24/h1-8H,9H2,(H,23,24)(H,19,21,22)
InChIKeyNVUNYYUIFPRYPO-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.22
Rot. Bonds5

About 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 3177895) has the molecular formula C17H12FN3O3S and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
PubChem CID3177895
Molecular FormulaC17H12FN3O3S
Molecular Weight357.37 g/mol
Exact Mass357.06
IUPAC Name2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C17H12FN3O3S/c18-11-7-5-10(6-8-11)9-14-20-21-17(25-14)19-15(22)12-3-1-2-4-13(12)16(23)24/h1-8H,9H2,(H,23,24)(H,19,21,22)
InChIKeyNVUNYYUIFPRYPO-UHFFFAOYSA-N
XLogP3.22
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (CID 3177895) is 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is NVUNYYUIFPRYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S/c18-11-7-5-10(6-8-11)9-14-20-21-17(25-14)19-15(22)12-3-1-2-4-13(12)16(23)24/h1-8H,9H2,(H,23,24)(H,19,21,22).
What are the key properties of 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3177895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).