ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate

C27H33FN4O3S — CID 20815458

IUPACethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate
SMILESCCOC(=O)CCNCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O3S/c1-2-35-26(33)12-14-29-13-3-15-32-25(20-36-27(32)30-23-8-6-22(28)7-9-23)21-4-10-24(11-5-21)31-16-18-34-19-17-31/h4-11,20,29H,2-3,12-19H2,1H3/b30-27-
InChIKeyNYSRLFOBVMWBGI-IKPAITLHSA-N
MW512.65 g/mol
LogP4.36
Rot. Bonds11

About ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate

ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate (PubChem CID 20815458) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate
PubChem CID20815458
Molecular FormulaC27H33FN4O3S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC Nameethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate
SMILESCCOC(=O)CCNCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O3S/c1-2-35-26(33)12-14-29-13-3-15-32-25(20-36-27(32)30-23-8-6-22(28)7-9-23)21-4-10-24(11-5-21)31-16-18-34-19-17-31/h4-11,20,29H,2-3,12-19H2,1H3/b30-27-
InChIKeyNYSRLFOBVMWBGI-IKPAITLHSA-N
XLogP4.36
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate?
The IUPAC name of ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate (CID 20815458) is ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate?
The canonical SMILES for ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate is CCOC(=O)CCNCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate?
The InChIKey is NYSRLFOBVMWBGI-IKPAITLHSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-2-35-26(33)12-14-29-13-3-15-32-25(20-36-27(32)30-23-8-6-22(28)7-9-23)21-4-10-24(11-5-21)31-16-18-34-19-17-31/h4-11,20,29H,2-3,12-19H2,1H3/b30-27-.
What are the key properties of ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate?
ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate has a molecular weight of 512.65 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propylamino]propanoate is sourced from PubChem (CID 20815458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).