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

C16H17FN4O4S2 — CID 55827803

IUPACethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CNC(=O)Cc2cccc(F)c2)s1
InChIInChI=1S/C16H17FN4O4S2/c1-2-25-14(24)9-26-16-21-20-15(27-16)19-13(23)8-18-12(22)7-10-4-3-5-11(17)6-10/h3-6H,2,7-9H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyXBIROUVWBOZGMZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.63
Rot. Bonds9

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

ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55827803) has the molecular formula C16H17FN4O4S2 and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55827803
Molecular FormulaC16H17FN4O4S2
Molecular Weight412.47 g/mol
Exact Mass412.07
IUPAC Nameethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CNC(=O)Cc2cccc(F)c2)s1
InChIInChI=1S/C16H17FN4O4S2/c1-2-25-14(24)9-26-16-21-20-15(27-16)19-13(23)8-18-12(22)7-10-4-3-5-11(17)6-10/h3-6H,2,7-9H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyXBIROUVWBOZGMZ-UHFFFAOYSA-N
XLogP1.63
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
2-(3-fluorophenyl)-N-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]acetamide
CID 55830322
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 1481786
ethyl 2-[[5-[[2-(2-methylindol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36583044
ethyl 2-[[5-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46472582
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55827803) is ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)CNC(=O)Cc2cccc(F)c2)s1.
What is the InChIKey of ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XBIROUVWBOZGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4S2/c1-2-25-14(24)9-26-16-21-20-15(27-16)19-13(23)8-18-12(22)7-10-4-3-5-11(17)6-10/h3-6H,2,7-9H2,1H3,(H,18,22)(H,19,20,23).
What are the key properties of ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 412.47 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55827803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).