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

C11H16N2O3S — CID 116644735

IUPAC2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC#CCCNC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-6-12-11(16)13-8(2)17-7-9(13)10(14)15/h8-9H,5-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeySIFHTWMKCJFUPE-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.96
Rot. Bonds3

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

2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 116644735) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID116644735
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC#CCCNC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-6-12-11(16)13-8(2)17-7-9(13)10(14)15/h8-9H,5-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeySIFHTWMKCJFUPE-UHFFFAOYSA-N
XLogP0.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792064
2-methyl-3-(3-methylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235905
2-methyl-3-[[3-(methylamino)-3-oxopropyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781178
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822
2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 114188110
2-methyl-3-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63779442
3-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781441
2-methyl-3-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780942
2-methyl-3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63824871
2-methyl-3-(2-methylsulfinylpropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113484412
3-(3-ethylpentan-3-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 65042791
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 116644735) is 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is CC#CCCNC(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SIFHTWMKCJFUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-5-6-12-11(16)13-8(2)17-7-9(13)10(14)15/h8-9H,5-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 116644735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).