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

C16H10FN3O3S — CID 57342377

IUPAC4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C16H10FN3O3S/c17-12-7-5-9(6-8-12)13(21)18-16-20-19-14(24-16)10-1-3-11(4-2-10)15(22)23/h1-8H,(H,22,23)(H,18,20,21)
InChIKeyYPENSURPUBHKQM-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.29
Rot. Bonds4

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

4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 57342377) has the molecular formula C16H10FN3O3S and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID57342377
Molecular FormulaC16H10FN3O3S
Molecular Weight343.34 g/mol
Exact Mass343.04
IUPAC Name4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C16H10FN3O3S/c17-12-7-5-9(6-8-12)13(21)18-16-20-19-14(24-16)10-1-3-11(4-2-10)15(22)23/h1-8H,(H,22,23)(H,18,20,21)
InChIKeyYPENSURPUBHKQM-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 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid (CID 57342377) is 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is YPENSURPUBHKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3S/c17-12-7-5-9(6-8-12)13(21)18-16-20-19-14(24-16)10-1-3-11(4-2-10)15(22)23/h1-8H,(H,22,23)(H,18,20,21).
What are the key properties of 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]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 4-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 57342377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).