4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid

C14H15N3O3S2 — CID 39187222

IUPAC4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1nnc(CCSc2ccccc2)s1
InChIInChI=1S/C14H15N3O3S2/c18-11(6-7-13(19)20)15-14-17-16-12(22-14)8-9-21-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,19,20)(H,15,17,18)
InChIKeyDBPNAIXBJULZOP-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.68
Rot. Bonds8

About 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid

4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid (PubChem CID 39187222) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
PubChem CID39187222
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1nnc(CCSc2ccccc2)s1
InChIInChI=1S/C14H15N3O3S2/c18-11(6-7-13(19)20)15-14-17-16-12(22-14)8-9-21-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,19,20)(H,15,17,18)
InChIKeyDBPNAIXBJULZOP-UHFFFAOYSA-N
XLogP2.68
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[5-[2-(4-methylphenyl)sulfanylethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 39176731
N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3961443
3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
CID 82058157
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
5-chloro-N-[5-(2-phenylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]pentanamide
CID 509942
N'-hydroxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]hexanediamide
CID 56944798
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
3-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82058147
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3881316
ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
CID 665313

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid (CID 39187222) is 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid is O=C(O)CCC(=O)Nc1nnc(CCSc2ccccc2)s1.
What is the InChIKey of 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The InChIKey is DBPNAIXBJULZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c18-11(6-7-13(19)20)15-14-17-16-12(22-14)8-9-21-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,19,20)(H,15,17,18).
What are the key properties of 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid has a molecular weight of 337.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[5-(2-phenylsulfanylethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid is sourced from PubChem (CID 39187222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).