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

C16H10FN3O3S — CID 860505

IUPAC2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccccc2F)s1
InChIInChI=1S/C16H10FN3O3S/c17-12-8-4-3-7-11(12)14-19-20-16(24-14)18-13(21)9-5-1-2-6-10(9)15(22)23/h1-8H,(H,22,23)(H,18,20,21)
InChIKeyNXNUHZGJMWIVAT-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.29
Rot. Bonds4

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

2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 860505) has the molecular formula C16H10FN3O3S and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
PubChem CID860505
Molecular FormulaC16H10FN3O3S
Molecular Weight343.34 g/mol
Exact Mass343.04
IUPAC Name2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccccc2F)s1
InChIInChI=1S/C16H10FN3O3S/c17-12-8-4-3-7-11(12)14-19-20-16(24-14)18-13(21)9-5-1-2-6-10(9)15(22)23/h1-8H,(H,22,23)(H,18,20,21)
InChIKeyNXNUHZGJMWIVAT-UHFFFAOYSA-N
XLogP3.29
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (CID 860505) is 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccccc2F)s1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is NXNUHZGJMWIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3S/c17-12-8-4-3-7-11(12)14-19-20-16(24-14)18-13(21)9-5-1-2-6-10(9)15(22)23/h1-8H,(H,22,23)(H,18,20,21).
What are the key properties of 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 860505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).