4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid

C7H11NO2S2 — CID 70912750

IUPAC4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSC1=NCCS1
InChIInChI=1S/C7H11NO2S2/c9-6(10)2-1-4-11-7-8-3-5-12-7/h1-5H2,(H,9,10)
InChIKeyJGFICTWUQFQKIY-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.69
Rot. Bonds4

About 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid

4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid (PubChem CID 70912750) has the molecular formula C7H11NO2S2 and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid
PubChem CID70912750
Molecular FormulaC7H11NO2S2
Molecular Weight205.30 g/mol
Exact Mass205.02
IUPAC Name4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSC1=NCCS1
InChIInChI=1S/C7H11NO2S2/c9-6(10)2-1-4-11-7-8-3-5-12-7/h1-5H2,(H,9,10)
InChIKeyJGFICTWUQFQKIY-UHFFFAOYSA-N
XLogP1.69
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pentanoate
CID 576651
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methyl-2-pyridinyl)propanamide
CID 23945444
4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 1133694
N'-acetyl-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetohydrazide
CID 9373062
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoic acid
CID 9484208
4-(2H-1,4-benzothiazin-3-ylsulfanyl)butanoic acid
CID 84616345
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2418910
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide
CID 9454427
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 61384823
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 7856042
N-(2,6-dibromo-4-methylphenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 5044299
N-(5-chloro-2-fluorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 17403421

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid (CID 70912750) is 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid is O=C(O)CCCSC1=NCCS1.
What is the InChIKey of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is JGFICTWUQFQKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S2/c9-6(10)2-1-4-11-7-8-3-5-12-7/h1-5H2,(H,9,10).
What are the key properties of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid?
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 205.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 70912750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).