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

C10H14ClNO3S2 — CID 15615718

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

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

2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 15615718) has the molecular formula C10H14ClNO3S2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID15615718
Molecular FormulaC10H14ClNO3S2
Molecular Weight295.81 g/mol
Exact Mass295.01
IUPAC Name2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCC(CCCl)C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C10H14ClNO3S2/c1-2-6(3-4-11)8-9(15)12(5-7(13)14)10(16)17-8/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyWBYCVYHGIRJZRM-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 15615718) is 2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCC(CCCl)C1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WBYCVYHGIRJZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S2/c1-2-6(3-4-11)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-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-(1-chloropentan-3-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-(1-chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 15615718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).