4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C18H14FN3O3S3 — CID 2562147

IUPAC4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(SCc2ccc(F)cc2)s1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14FN3O3S3/c19-13-5-1-11(2-6-13)9-26-17-21-22-18(28-17)27-10-15(23)20-14-7-3-12(4-8-14)16(24)25/h1-8H,9-10H2,(H,20,23)(H,24,25)
InChIKeyLNRDJFRTAYHUKI-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.40
Rot. Bonds8

About 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2562147) has the molecular formula C18H14FN3O3S3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID2562147
Molecular FormulaC18H14FN3O3S3
Molecular Weight435.53 g/mol
Exact Mass435.02
IUPAC Name4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(SCc2ccc(F)cc2)s1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14FN3O3S3/c19-13-5-1-11(2-6-13)9-26-17-21-22-18(28-17)27-10-15(23)20-14-7-3-12(4-8-14)16(24)25/h1-8H,9-10H2,(H,20,23)(H,24,25)
InChIKeyLNRDJFRTAYHUKI-UHFFFAOYSA-N
XLogP4.40
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

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4-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CID 649392
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CID 1230240
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CID 1565747
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CID 1396331
4-[5-(4-Fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzoic acid
CID 1201069
4-[4-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348328
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 2286888

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 2562147) is 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nnc(SCc2ccc(F)cc2)s1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is LNRDJFRTAYHUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S3/c19-13-5-1-11(2-6-13)9-26-17-21-22-18(28-17)27-10-15(23)20-14-7-3-12(4-8-14)16(24)25/h1-8H,9-10H2,(H,20,23)(H,24,25).
What are the key properties of 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 435.53 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2562147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).