4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C16H12FN5O3S — CID 1071303

IUPAC4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C16H12FN5O3S/c17-11-3-5-12(6-4-11)18-14(23)9-26-16-19-20-21-22(16)13-7-1-10(2-8-13)15(24)25/h1-8H,9H2,(H,18,23)(H,24,25)
InChIKeyUYBBALVEQPFSCM-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.23
Rot. Bonds6

About 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 1071303) has the molecular formula C16H12FN5O3S and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID1071303
Molecular FormulaC16H12FN5O3S
Molecular Weight373.37 g/mol
Exact Mass373.06
IUPAC Name4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C16H12FN5O3S/c17-11-3-5-12(6-4-11)18-14(23)9-26-16-19-20-21-22(16)13-7-1-10(2-8-13)15(24)25/h1-8H,9H2,(H,18,23)(H,24,25)
InChIKeyUYBBALVEQPFSCM-UHFFFAOYSA-N
XLogP2.23
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
4-{5-[(2-fluorobenzyl)thio]-1H-tetrazol-1-yl}benzoic acid
CID 700564
4-(5-Benzylsulfanyltetrazol-1-yl)benzoic acid
CID 777746
4-[[1-(4-Fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
CID 834173
4-(5-Methylsulfanyltetrazol-1-yl)benzoic acid
CID 940731
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
4-(5-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 935211
4-{5-[(mesitylmethyl)thio]-1H-tetrazol-1-yl}benzoic acid
CID 1038411
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
4-[5-[(3-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic Acid
CID 1323787
4-[[2-[[5-(3-Methylanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 2490212

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 1071303) is 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is UYBBALVEQPFSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3S/c17-11-3-5-12(6-4-11)18-14(23)9-26-16-19-20-21-22(16)13-7-1-10(2-8-13)15(24)25/h1-8H,9H2,(H,18,23)(H,24,25).
What are the key properties of 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1071303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).