3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H18N2O3S — CID 63790659

IUPAC3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-4-6-13(7-5-2)12(17)14-9(3)18-8-10(14)11(15)16/h4-5,9-10H,1-2,6-8H2,3H3,(H,15,16)
InChIKeyGMHZJQOEWIMUEN-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.63
Rot. Bonds5

About 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790659) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790659
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-4-6-13(7-5-2)12(17)14-9(3)18-8-10(14)11(15)16/h4-5,9-10H,1-2,6-8H2,3H3,(H,15,16)
InChIKeyGMHZJQOEWIMUEN-UHFFFAOYSA-N
XLogP1.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 79279319
3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63956666
3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 79469826
3-[2-hydroxyethyl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779853
3-[3-(dimethylamino)propyl-ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 102995481
2-methyl-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781954
3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781248
2-methyl-3-[methyl(piperidin-4-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781288
3-[1-methoxypropan-2-yl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779513
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
3-[cyclohexyl(2-hydroxyethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779368
3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55237469

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63790659) is 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is C=CCN(CC=C)C(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GMHZJQOEWIMUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-6-13(7-5-2)12(17)14-9(3)18-8-10(14)11(15)16/h4-5,9-10H,1-2,6-8H2,3H3,(H,15,16).
What are the key properties of 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).