ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate

C9H12N2O3S2 — CID 103485711

IUPACethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate
SMILESCCOC(=O)CCC(=O)CSc1nncs1
InChIInChI=1S/C9H12N2O3S2/c1-2-14-8(13)4-3-7(12)5-15-9-11-10-6-16-9/h6H,2-5H2,1H3
InChIKeyNTDVWDVTUJWCSA-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.54
Rot. Bonds7

About ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate

ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate (PubChem CID 103485711) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate
PubChem CID103485711
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Nameethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate
SMILESCCOC(=O)CCC(=O)CSc1nncs1
InChIInChI=1S/C9H12N2O3S2/c1-2-14-8(13)4-3-7(12)5-15-9-11-10-6-16-9/h6H,2-5H2,1H3
InChIKeyNTDVWDVTUJWCSA-UHFFFAOYSA-N
XLogP1.54
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

hydrazinyl 3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
CID 66337521
ethyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 42041710
ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate
CID 103485728
N-carbamoyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 47135643
ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate
CID 103485745
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
N-(3,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532387
ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
CID 91102227
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate?
The IUPAC name of ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate (CID 103485711) is ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate?
The canonical SMILES for ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate is CCOC(=O)CCC(=O)CSc1nncs1.
What is the InChIKey of ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate?
The InChIKey is NTDVWDVTUJWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-2-14-8(13)4-3-7(12)5-15-9-11-10-6-16-9/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate?
ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate has a molecular weight of 260.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate is sourced from PubChem (CID 103485711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).