ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate

C20H26ClN3O3S — CID 7303173

IUPACethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2ccc(Cl)cc2)n1CCCN1CCOCC1
InChIInChI=1S/C20H26ClN3O3S/c1-2-27-19(25)14-18-15-28-20(22-17-6-4-16(21)5-7-17)24(18)9-3-8-23-10-12-26-13-11-23/h4-7,15H,2-3,8-14H2,1H3/b22-20-
InChIKeyLMSFYPCEZDHGKC-XDOYNYLZSA-N
MW423.97 g/mol
LogP3.26
Rot. Bonds8

About ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate (PubChem CID 7303173) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate
PubChem CID7303173
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Nameethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2ccc(Cl)cc2)n1CCCN1CCOCC1
InChIInChI=1S/C20H26ClN3O3S/c1-2-27-19(25)14-18-15-28-20(22-17-6-4-16(21)5-7-17)24(18)9-3-8-23-10-12-26-13-11-23/h4-7,15H,2-3,8-14H2,1H3/b22-20-
InChIKeyLMSFYPCEZDHGKC-XDOYNYLZSA-N
XLogP3.26
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate (CID 7303173) is ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1cs/c(=N\c2ccc(Cl)cc2)n1CCCN1CCOCC1.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is LMSFYPCEZDHGKC-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-2-27-19(25)14-18-15-28-20(22-17-6-4-16(21)5-7-17)24(18)9-3-8-23-10-12-26-13-11-23/h4-7,15H,2-3,8-14H2,1H3/b22-20-.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 423.97 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7303173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).