4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid

C17H15N3O3S2 — CID 28916143

IUPAC4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C17H15N3O3S2/c21-15(22)12-6-8-14(9-7-12)23-10-11-24-17-20-19-16(25-17)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,19)(H,21,22)
InChIKeyGBTLSAHUKMHKCO-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.15
Rot. Bonds8

About 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid

4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 28916143) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID28916143
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C17H15N3O3S2/c21-15(22)12-6-8-14(9-7-12)23-10-11-24-17-20-19-16(25-17)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,19)(H,21,22)
InChIKeyGBTLSAHUKMHKCO-UHFFFAOYSA-N
XLogP4.15
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2107142
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100582559
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100770222
N-[3-[[5-[3-(4-methoxyphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570782
2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2340264
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid (CID 28916143) is 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCSc2nnc(Nc3ccccc3)s2)cc1.
What is the InChIKey of 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is GBTLSAHUKMHKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c21-15(22)12-6-8-14(9-7-12)23-10-11-24-17-20-19-16(25-17)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,19)(H,21,22).
What are the key properties of 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 28916143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).