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

C10H14ClNO3S2 — CID 15615720

IUPAC2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(CCCCl)C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C10H14ClNO3S2/c1-6(3-2-4-11)8-9(15)12(5-7(13)14)10(16)17-8/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyTZMTZYFSLGDJBK-UHFFFAOYSA-N
MW295.81 g/mol
LogP1.96
Rot. Bonds6

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

2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 15615720) has the molecular formula C10H14ClNO3S2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID15615720
Molecular FormulaC10H14ClNO3S2
Molecular Weight295.81 g/mol
Exact Mass295.01
IUPAC Name2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(CCCCl)C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C10H14ClNO3S2/c1-6(3-2-4-11)8-9(15)12(5-7(13)14)10(16)17-8/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyTZMTZYFSLGDJBK-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 51.96
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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Related Compounds

2-(4-Oxo-5-pentan-3-yl-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15615714
2-[5-(3-Methylbutan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615716
2-[5-(1-Chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615718
2-(5-Hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15615722
2-(5-Heptan-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15615724
2-[5-(3-Methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615728
2-[5-(2-Methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615730
2-[5-(2-Ethylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615732
2-[5-(4-Chlorobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane
CID 88653581
2-[5-(3-Chloropropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;ethane
CID 88653963
2-[5-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15665777
2-(5-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15665782

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 15615720) is 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(CCCCl)C1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is TZMTZYFSLGDJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S2/c1-6(3-2-4-11)8-9(15)12(5-7(13)14)10(16)17-8/h6,8H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 295.81 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 15615720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).