ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate

C21H19FN2O3S2 — CID 137004508

IUPACethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2)sc1=S
InChIInChI=1S/C21H19FN2O3S2/c1-2-27-20(26)17(12-14-6-4-3-5-7-14)24-19(25)18(29-21(24)28)13-23-16-10-8-15(22)9-11-16/h3-11,13,17,25H,2,12H2,1H3/b23-13+
InChIKeyOCHAUISFPNOSHG-YDZHTSKRSA-N
MW430.53 g/mol
LogP5.22
Rot. Bonds7

About ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate

ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate (PubChem CID 137004508) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
PubChem CID137004508
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC Nameethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2)sc1=S
InChIInChI=1S/C21H19FN2O3S2/c1-2-27-20(26)17(12-14-6-4-3-5-7-14)24-19(25)18(29-21(24)28)13-23-16-10-8-15(22)9-11-16/h3-11,13,17,25H,2,12H2,1H3/b23-13+
InChIKeyOCHAUISFPNOSHG-YDZHTSKRSA-N
XLogP5.22
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate (CID 137004508) is ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2)sc1=S.
What is the InChIKey of ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The InChIKey is OCHAUISFPNOSHG-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-2-27-20(26)17(12-14-6-4-3-5-7-14)24-19(25)18(29-21(24)28)13-23-16-10-8-15(22)9-11-16/h3-11,13,17,25H,2,12H2,1H3/b23-13+.
What are the key properties of ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate has a molecular weight of 430.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 137004508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).