(4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H16FN3O3S2 — CID 8972430

IUPAC(4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOc1ccc(OC(=O)CSc2nnc(Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-2-24-14-6-8-15(9-7-14)25-16(23)11-26-18-22-21-17(27-18)20-13-5-3-4-12(19)10-13/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyNGOXZBLEWNPSGG-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.52
Rot. Bonds8

About (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

(4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 8972430) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID8972430
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name(4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOc1ccc(OC(=O)CSc2nnc(Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-2-24-14-6-8-15(9-7-14)25-16(23)11-26-18-22-21-17(27-18)20-13-5-3-4-12(19)10-13/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyNGOXZBLEWNPSGG-UHFFFAOYSA-N
XLogP4.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
1-(5-ethylthiophen-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8509121
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
5-(2-ethoxyethylsulfanyl)-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 8674010
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18194114
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 8674116
3,4,5-triethoxy-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825490
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8674251

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 8972430) is (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOc1ccc(OC(=O)CSc2nnc(Nc3cccc(F)c3)s2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is NGOXZBLEWNPSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-2-24-14-6-8-15(9-7-14)25-16(23)11-26-18-22-21-17(27-18)20-13-5-3-4-12(19)10-13/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
(4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 405.48 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 8972430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).