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

C18H14FN3O3S — CID 56761966

IUPAC2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C18H14FN3O3S/c19-13-7-5-11(6-8-13)9-16-21-22-18(26-16)20-15(23)10-12-3-1-2-4-14(12)17(24)25/h1-8H,9-10H2,(H,24,25)(H,20,22,23)
InChIKeySEOJYKHKHHTCIG-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.15
Rot. Bonds6

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

2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 56761966) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID56761966
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C18H14FN3O3S/c19-13-7-5-11(6-8-13)9-16-21-22-18(26-16)20-15(23)10-12-3-1-2-4-14(12)17(24)25/h1-8H,9-10H2,(H,24,25)(H,20,22,23)
InChIKeySEOJYKHKHHTCIG-UHFFFAOYSA-N
XLogP3.15
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid (CID 56761966) is 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is SEOJYKHKHHTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-13-7-5-11(6-8-13)9-16-21-22-18(26-16)20-15(23)10-12-3-1-2-4-14(12)17(24)25/h1-8H,9-10H2,(H,24,25)(H,20,22,23).
What are the key properties of 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 56761966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).