2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane

C10H16ClNO3S2 — CID 88653963

IUPAC2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane
SMILESCC.O=C(O)CN1C(=O)C(CCCCl)SC1=S
InChIInChI=1S/C8H10ClNO3S2.C2H6/c9-3-1-2-5-7(13)10(4-6(11)12)8(14)15-5;1-2/h5H,1-4H2,(H,11,12);1-2H3
InChIKeyIOKCVIREKUWREO-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.35
Rot. Bonds5

About 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane

2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane (PubChem CID 88653963) has the molecular formula C10H16ClNO3S2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane
PubChem CID88653963
Molecular FormulaC10H16ClNO3S2
Molecular Weight297.83 g/mol
Exact Mass297.03
IUPAC Name2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane
SMILESCC.O=C(O)CN1C(=O)C(CCCCl)SC1=S
InChIInChI=1S/C8H10ClNO3S2.C2H6/c9-3-1-2-5-7(13)10(4-6(11)12)8(14)15-5;1-2/h5H,1-4H2,(H,11,12);1-2H3
InChIKeyIOKCVIREKUWREO-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane?
The IUPAC name of 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane (CID 88653963) is 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane.
What is the SMILES notation for 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane?
The canonical SMILES for 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane is CC.O=C(O)CN1C(=O)C(CCCCl)SC1=S.
What is the InChIKey of 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane?
The InChIKey is IOKCVIREKUWREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S2.C2H6/c9-3-1-2-5-7(13)10(4-6(11)12)8(14)15-5;1-2/h5H,1-4H2,(H,11,12);1-2H3.
What are the key properties of 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane?
2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane has a molecular weight of 297.83 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane is sourced from PubChem (CID 88653963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).