ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C14H14FN3O3S2 — CID 36582208

IUPACethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)Cc2cccc(F)c2)s1
InChIInChI=1S/C14H14FN3O3S2/c1-2-21-12(20)8-22-14-18-17-13(23-14)16-11(19)7-9-4-3-5-10(15)6-9/h3-6H,2,7-8H2,1H3,(H,16,17,19)
InChIKeyJBFPHCMUYLHAQI-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.51
Rot. Bonds7

About ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 36582208) has the molecular formula C14H14FN3O3S2 and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID36582208
Molecular FormulaC14H14FN3O3S2
Molecular Weight355.42 g/mol
Exact Mass355.05
IUPAC Nameethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)Cc2cccc(F)c2)s1
InChIInChI=1S/C14H14FN3O3S2/c1-2-21-12(20)8-22-14-18-17-13(23-14)16-11(19)7-9-4-3-5-10(15)6-9/h3-6H,2,7-8H2,1H3,(H,16,17,19)
InChIKeyJBFPHCMUYLHAQI-UHFFFAOYSA-N
XLogP2.51
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55827803
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46472582
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
2-(3-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 18076264
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
ethyl 2-[[5-[[2-(2-methylindol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36583044
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 1481786
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39880735

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 36582208) is ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)Cc2cccc(F)c2)s1.
What is the InChIKey of ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is JBFPHCMUYLHAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3S2/c1-2-21-12(20)8-22-14-18-17-13(23-14)16-11(19)7-9-4-3-5-10(15)6-9/h3-6H,2,7-8H2,1H3,(H,16,17,19).
What are the key properties of ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 355.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 36582208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).