ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C35H33FN2O5S — CID 91582391

IUPACethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC(C)=Cc1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C35H33FN2O5S/c1-4-42-35(41)24(3)18-23(2)19-29-22-44-34(37-29)31(38-33(40)32(39)27-12-14-28(36)15-13-27)20-25-10-16-30(17-11-25)43-21-26-8-6-5-7-9-26/h5-19,22,31H,4,20-21H2,1-3H3,(H,38,40)/t31-/m0/s1
InChIKeyWMBUZQJXSCMLTR-HKBQPEDESA-N
MW612.72 g/mol
LogP7.06
Rot. Bonds13

About ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 91582391) has the molecular formula C35H33FN2O5S and a molecular weight of 612.72 g/mol. Its IUPAC name is ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID91582391
Molecular FormulaC35H33FN2O5S
Molecular Weight612.72 g/mol
Exact Mass612.21
IUPAC Nameethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC(C)=Cc1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C35H33FN2O5S/c1-4-42-35(41)24(3)18-23(2)19-29-22-44-34(37-29)31(38-33(40)32(39)27-12-14-28(36)15-13-27)20-25-10-16-30(17-11-25)43-21-26-8-6-5-7-9-26/h5-19,22,31H,4,20-21H2,1-3H3,(H,38,40)/t31-/m0/s1
InChIKeyWMBUZQJXSCMLTR-HKBQPEDESA-N
XLogP7.06
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 91582391) is ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)C(C)=CC(C)=Cc1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is WMBUZQJXSCMLTR-HKBQPEDESA-N. The full InChI is InChI=1S/C35H33FN2O5S/c1-4-42-35(41)24(3)18-23(2)19-29-22-44-34(37-29)31(38-33(40)32(39)27-12-14-28(36)15-13-27)20-25-10-16-30(17-11-25)43-21-26-8-6-5-7-9-26/h5-19,22,31H,4,20-21H2,1-3H3,(H,38,40)/t31-/m0/s1.
What are the key properties of ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 612.72 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 91582391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).