2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C16H16N4O4S2 — CID 647410

IUPAC2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)O)o3)cs2)cc1
InChIInChI=1S/C16H16N4O4S2/c1-2-23-12-5-3-10(4-6-12)17-15-18-11(8-25-15)7-13-19-20-16(24-13)26-9-14(21)22/h3-6,8H,2,7,9H2,1H3,(H,17,18)(H,21,22)
InChIKeyKOWXEDFUSOSNGO-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.44
Rot. Bonds9

About 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 647410) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID647410
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)O)o3)cs2)cc1
InChIInChI=1S/C16H16N4O4S2/c1-2-23-12-5-3-10(4-6-12)17-15-18-11(8-25-15)7-13-19-20-16(24-13)26-9-14(21)22/h3-6,8H,2,7,9H2,1H3,(H,17,18)(H,21,22)
InChIKeyKOWXEDFUSOSNGO-UHFFFAOYSA-N
XLogP3.44
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 1435317
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1165874
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9459053
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 27377773
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
N-(4-ethoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060582
N-[4-[2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7810477
cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1463396
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
N-methyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7810425
2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263383
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 90500773

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 647410) is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)O)o3)cs2)cc1.
What is the InChIKey of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is KOWXEDFUSOSNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-2-23-12-5-3-10(4-6-12)17-15-18-11(8-25-15)7-13-19-20-16(24-13)26-9-14(21)22/h3-6,8H,2,7,9H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 647410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).