2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide

C9H12N2O2S — CID 115668999

IUPAC2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide
SMILESC#CCC(C)NC(=O)C1CSC(=O)N1
InChIInChI=1S/C9H12N2O2S/c1-3-4-6(2)10-8(12)7-5-14-9(13)11-7/h1,6-7H,4-5H2,2H3,(H,10,12)(H,11,13)
InChIKeyXURTXLYPUXUKFT-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.34
Rot. Bonds3

About 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide

2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide (PubChem CID 115668999) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide
PubChem CID115668999
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide
SMILESC#CCC(C)NC(=O)C1CSC(=O)N1
InChIInChI=1S/C9H12N2O2S/c1-3-4-6(2)10-8(12)7-5-14-9(13)11-7/h1,6-7H,4-5H2,2H3,(H,10,12)(H,11,13)
InChIKeyXURTXLYPUXUKFT-UHFFFAOYSA-N
XLogP0.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-oxo-N-pent-4-yn-2-ylpyrrolidine-2-carboxamide
CID 103709621
N-[(2S)-1-hydroxybutan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 104981103
(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 97087809
N-pent-4-yn-2-ylcyclopentanecarboxamide
CID 115661776
N-(3-aminobutyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 63253701
N-(1-aminobutan-2-yl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65193356
(4R)-N-[(2S)-1-[benzyl(methyl)amino]propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 124614611
2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
CID 80539296
(2S)-N-pent-4-yn-2-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 104864201
2-oxo-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 122144017
N-pent-4-yn-2-ylcyclopent-3-ene-1-carboxamide
CID 115661767
N-(cyclopropylmethyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 130977762

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide (CID 115668999) is 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide is C#CCC(C)NC(=O)C1CSC(=O)N1.
What is the InChIKey of 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide?
The InChIKey is XURTXLYPUXUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-4-6(2)10-8(12)7-5-14-9(13)11-7/h1,6-7H,4-5H2,2H3,(H,10,12)(H,11,13).
What are the key properties of 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide?
2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide has a molecular weight of 212.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 115668999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).