ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate

C15H16FN3O3S2 — CID 40636660

IUPACethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C15H16FN3O3S2/c1-2-22-13(21)8-7-12(20)17-14-18-19-15(24-14)23-9-10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3,(H,17,18,20)
InChIKeyRQXCOYBJSFLVHX-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.25
Rot. Bonds8

About ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate

ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate (PubChem CID 40636660) has the molecular formula C15H16FN3O3S2 and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
PubChem CID40636660
Molecular FormulaC15H16FN3O3S2
Molecular Weight369.44 g/mol
Exact Mass369.06
IUPAC Nameethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C15H16FN3O3S2/c1-2-22-13(21)8-7-12(20)17-14-18-19-15(24-14)23-9-10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3,(H,17,18,20)
InChIKeyRQXCOYBJSFLVHX-UHFFFAOYSA-N
XLogP3.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.25
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'}

Analyze ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
3-(4-acetyl-5-methylfuran-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 24505878
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
2-(4-chloro-3-methylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324213
2-(4-bromophenyl)sulfanyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549507
3,5-dichloro-4-ethoxy-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3323141
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100527445
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate (CID 40636660) is ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
The InChIKey is RQXCOYBJSFLVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S2/c1-2-22-13(21)8-7-12(20)17-14-18-19-15(24-14)23-9-10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3,(H,17,18,20).
What are the key properties of ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate has a molecular weight of 369.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 40636660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).