2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid

C10H15NO3S2 — CID 54507182

IUPAC2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)CCC(=S)N1C(C)SCC1C(=O)O
InChIInChI=1S/C10H15NO3S2/c1-6(12)3-4-9(15)11-7(2)16-5-8(11)10(13)14/h7-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyYGNOVRUMLFDFQP-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.53
Rot. Bonds4

About 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54507182) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID54507182
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)CCC(=S)N1C(C)SCC1C(=O)O
InChIInChI=1S/C10H15NO3S2/c1-6(12)3-4-9(15)11-7(2)16-5-8(11)10(13)14/h7-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyYGNOVRUMLFDFQP-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
3-(2-cyclobutylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103161930
3-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781441
2-methyl-3-[[3-(methylamino)-3-oxopropyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781178
3-[2-hydroxyethyl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779853
3-(3-ethylpentan-3-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 65042791
2-methyl-3-(piperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55237845
(2S,4S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 93478051
2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792319
3-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792064
3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid (CID 54507182) is 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)CCC(=S)N1C(C)SCC1C(=O)O.
What is the InChIKey of 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YGNOVRUMLFDFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-6(12)3-4-9(15)11-7(2)16-5-8(11)10(13)14/h7-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-oxopentanethioyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54507182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).