ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate

C14H15ClN2O3S — CID 45028062

IUPACethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1CCS/C1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3S/c1-2-20-12(18)9-17-7-8-21-14(17)16-13(19)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3/b16-14-
InChIKeyJLKHGWQXKNDNTH-PEZBUJJGSA-N
MW326.81 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate

ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate (PubChem CID 45028062) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate
PubChem CID45028062
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Nameethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1CCS/C1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3S/c1-2-20-12(18)9-17-7-8-21-14(17)16-13(19)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3/b16-14-
InChIKeyJLKHGWQXKNDNTH-PEZBUJJGSA-N
XLogP2.45
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate (CID 45028062) is ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1CCS/C1=N\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JLKHGWQXKNDNTH-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-2-20-12(18)9-17-7-8-21-14(17)16-13(19)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3/b16-14-.
What are the key properties of ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate has a molecular weight of 326.81 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 45028062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).