3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid

C9H12N2O3S2 — CID 115731587

IUPAC3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCNC(=O)c1cscn1
InChIInChI=1S/C9H12N2O3S2/c12-8(13)1-3-15-4-2-10-9(14)7-5-16-6-11-7/h5-6H,1-4H2,(H,10,14)(H,12,13)
InChIKeyIYNKLQBGIQABCA-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.08
Rot. Bonds7

About 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid

3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid (PubChem CID 115731587) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid
PubChem CID115731587
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCNC(=O)c1cscn1
InChIInChI=1S/C9H12N2O3S2/c12-8(13)1-3-15-4-2-10-9(14)7-5-16-6-11-7/h5-6H,1-4H2,(H,10,14)(H,12,13)
InChIKeyIYNKLQBGIQABCA-UHFFFAOYSA-N
XLogP1.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-(1,3-thiazole-4-carbonylamino)undecanoic acid
CID 84556786
N-butyl-1,3-thiazole-4-carboxamide;ethane
CID 176555037
N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 63038055
N-pentyl-1,3-thiazole-4-carboxamide
CID 62045475
N-(4-bromobutyl)-1,3-thiazole-4-carboxamide
CID 106845763
N-(3-acetamidopropyl)-1,3-thiazole-4-carboxamide
CID 84557796
N-(3-amino-3-hydroxyiminopropyl)-1,3-thiazole-4-carboxamide
CID 76982242
N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62046502
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
2-(1,3-thiazole-4-carbonylamino)ethyl carbamate
CID 83205186
N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
CID 63049091
N-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3-thiazole-4-carboxamide
CID 143320313

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid (CID 115731587) is 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid is O=C(O)CCSCCNC(=O)c1cscn1.
What is the InChIKey of 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid?
The InChIKey is IYNKLQBGIQABCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c12-8(13)1-3-15-4-2-10-9(14)7-5-16-6-11-7/h5-6H,1-4H2,(H,10,14)(H,12,13).
What are the key properties of 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid?
3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid has a molecular weight of 260.34 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 115731587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).