methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate

C7H10ClNO3S — CID 13405275

IUPACmethyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1C(=O)CCl
InChIInChI=1S/C7H10ClNO3S/c1-12-7(11)5-3-13-4-9(5)6(10)2-8/h5H,2-4H2,1H3
InChIKeyUKDXRIQIOHXEKP-UHFFFAOYSA-N
MW223.68 g/mol
LogP0.30
Rot. Bonds2

About methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate

methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 13405275) has the molecular formula C7H10ClNO3S and a molecular weight of 223.68 g/mol. Its IUPAC name is methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate
PubChem CID13405275
Molecular FormulaC7H10ClNO3S
Molecular Weight223.68 g/mol
Exact Mass223.01
IUPAC Namemethyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1C(=O)CCl
InChIInChI=1S/C7H10ClNO3S/c1-12-7(11)5-3-13-4-9(5)6(10)2-8/h5H,2-4H2,1H3
InChIKeyUKDXRIQIOHXEKP-UHFFFAOYSA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate (CID 13405275) is methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSCN1C(=O)CCl.
What is the InChIKey of methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is UKDXRIQIOHXEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3S/c1-12-7(11)5-3-13-4-9(5)6(10)2-8/h5H,2-4H2,1H3.
What are the key properties of methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate?
methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 223.68 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 13405275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).