2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C12H14N2O3S3 — CID 173390144

IUPAC2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCC(=Cc1sc(=S)n(CC(=O)O)c1O)C1=NCCS1
InChIInChI=1S/C12H14N2O3S3/c1-2-7(10-13-3-4-19-10)5-8-11(17)14(6-9(15)16)12(18)20-8/h5,17H,2-4,6H2,1H3,(H,15,16)
InChIKeyOMIVZEAFXMOBKR-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.01
Rot. Bonds5

About 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 173390144) has the molecular formula C12H14N2O3S3 and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID173390144
Molecular FormulaC12H14N2O3S3
Molecular Weight330.46 g/mol
Exact Mass330.02
IUPAC Name2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCC(=Cc1sc(=S)n(CC(=O)O)c1O)C1=NCCS1
InChIInChI=1S/C12H14N2O3S3/c1-2-7(10-13-3-4-19-10)5-8-11(17)14(6-9(15)16)12(18)20-8/h5,17H,2-4,6H2,1H3,(H,15,16)
InChIKeyOMIVZEAFXMOBKR-UHFFFAOYSA-N
XLogP3.01
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 173390144) is 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CCC(=Cc1sc(=S)n(CC(=O)O)c1O)C1=NCCS1.
What is the InChIKey of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is OMIVZEAFXMOBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S3/c1-2-7(10-13-3-4-19-10)5-8-11(17)14(6-9(15)16)12(18)20-8/h5,17H,2-4,6H2,1H3,(H,15,16).
What are the key properties of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 330.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 173390144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).