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

C20H18FN3O3S — CID 142787530

IUPAC4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESCCCCc1cccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)s2)c1F
InChIInChI=1S/C20H18FN3O3S/c1-2-3-5-12-6-4-7-15(16(12)21)17(25)22-20-24-23-18(28-20)13-8-10-14(11-9-13)19(26)27/h4,6-11H,2-3,5H2,1H3,(H,26,27)(H,22,24,25)
InChIKeyJAMFMIYWCRHBBB-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.64
Rot. Bonds7

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

4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 142787530) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID142787530
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESCCCCc1cccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)s2)c1F
InChIInChI=1S/C20H18FN3O3S/c1-2-3-5-12-6-4-7-15(16(12)21)17(25)22-20-24-23-18(28-20)13-8-10-14(11-9-13)19(26)27/h4,6-11H,2-3,5H2,1H3,(H,26,27)(H,22,24,25)
InChIKeyJAMFMIYWCRHBBB-UHFFFAOYSA-N
XLogP4.64
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid (CID 142787530) is 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid is CCCCc1cccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)s2)c1F.
What is the InChIKey of 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is JAMFMIYWCRHBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-2-3-5-12-6-4-7-15(16(12)21)17(25)22-20-24-23-18(28-20)13-8-10-14(11-9-13)19(26)27/h4,6-11H,2-3,5H2,1H3,(H,26,27)(H,22,24,25).
What are the key properties of 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid?
4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 142787530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).