3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

C11H11NO2S3 — CID 43241285

IUPAC3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1csc(-c2ccsc2)n1
InChIInChI=1S/C11H11NO2S3/c13-10(14)2-4-16-6-9-7-17-11(12-9)8-1-3-15-5-8/h1,3,5,7H,2,4,6H2,(H,13,14)
InChIKeyUEPFRHGOHRSPRN-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.58
Rot. Bonds6

About 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 43241285) has the molecular formula C11H11NO2S3 and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID43241285
Molecular FormulaC11H11NO2S3
Molecular Weight285.41 g/mol
Exact Mass285.00
IUPAC Name3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1csc(-c2ccsc2)n1
InChIInChI=1S/C11H11NO2S3/c13-10(14)2-4-16-6-9-7-17-11(12-9)8-1-3-15-5-8/h1,3,5,7H,2,4,6H2,(H,13,14)
InChIKeyUEPFRHGOHRSPRN-UHFFFAOYSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-ol
CID 66104721
2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 43241284
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]butan-2-ol
CID 113244476
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 61229647
2-[1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64605186
N-cyclopropyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 17392861
N-prop-2-enyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9399778
4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 43355092
4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 66437775
N-methoxy-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 51279391
(2-amino-2-oxoethyl) 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129066

Frequently Asked Questions

What is the IUPAC name of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (CID 43241285) is 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1csc(-c2ccsc2)n1.
What is the InChIKey of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is UEPFRHGOHRSPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S3/c13-10(14)2-4-16-6-9-7-17-11(12-9)8-1-3-15-5-8/h1,3,5,7H,2,4,6H2,(H,13,14).
What are the key properties of 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 285.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43241285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).