2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

C12H18N2O3S — CID 79279881

IUPAC2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCNCC(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C12H18N2O3S/c1-2-5-13-6-10(15)14-9(12(16)17)7-18-11(14)8-3-4-8/h2,8-9,11,13H,1,3-7H2,(H,16,17)
InChIKeyXRQGCGYNPOZHFW-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.53
Rot. Bonds6

About 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 79279881) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID79279881
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCNCC(=O)N1C(C(=O)O)CSC1C1CC1
InChIInChI=1S/C12H18N2O3S/c1-2-5-13-6-10(15)14-9(12(16)17)7-18-11(14)8-3-4-8/h2,8-9,11,13H,1,3-7H2,(H,16,17)
InChIKeyXRQGCGYNPOZHFW-UHFFFAOYSA-N
XLogP0.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-cyclopropyl-3-pent-4-enoyl-1,3-thiazolidine-4-carboxylic acid
CID 55235910
3-(2-cyclohexylacetyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 63782130
2-cyclopropyl-3-(3-methylbut-2-enylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 114156213
3-[2-(1-aminocyclobutyl)acetyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 79853620
2-cyclopropyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792239
2-cyclopropyl-3-(2-propan-2-yloxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 112602179
2-cyclopropyl-3-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780533
2-cyclopropyl-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779480
2-cyclopropyl-3-(2-methylpropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792054
1-[2-(prop-2-enylamino)acetyl]piperidine-4-carboxylic acid
CID 79279797
(2R,4R)-4-hydroxy-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 79278601

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 79279881) is 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid is C=CCNCC(=O)N1C(C(=O)O)CSC1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XRQGCGYNPOZHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-5-13-6-10(15)14-9(12(16)17)7-18-11(14)8-3-4-8/h2,8-9,11,13H,1,3-7H2,(H,16,17).
What are the key properties of 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 79279881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).