ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C34H40N2O4S — CID 145468922

IUPACethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/c1csc(C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C34H40N2O4S/c1-4-39-34(38)25(3)19-24(2)20-29-23-41-33(35-29)31(36-32(37)28-13-9-6-10-14-28)21-26-15-17-30(18-16-26)40-22-27-11-7-5-8-12-27/h5,7-8,11-12,15-20,23,28,31H,4,6,9-10,13-14,21-22H2,1-3H3,(H,36,37)/b24-20+,25-19+
InChIKeyVQFDMIMZQWVEGS-CLUFGAOGSA-N
MW572.77 g/mol
LogP7.62
Rot. Bonds12

About ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468922) has the molecular formula C34H40N2O4S and a molecular weight of 572.77 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID145468922
Molecular FormulaC34H40N2O4S
Molecular Weight572.77 g/mol
Exact Mass572.27
IUPAC Nameethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/c1csc(C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C34H40N2O4S/c1-4-39-34(38)25(3)19-24(2)20-29-23-41-33(35-29)31(36-32(37)28-13-9-6-10-14-28)21-26-15-17-30(18-16-26)40-22-27-11-7-5-8-12-27/h5,7-8,11-12,15-20,23,28,31H,4,6,9-10,13-14,21-22H2,1-3H3,(H,36,37)/b24-20+,25-19+
InChIKeyVQFDMIMZQWVEGS-CLUFGAOGSA-N
XLogP7.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468922) is ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)/C(C)=C/C(C)=C/c1csc(C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1.
What is the InChIKey of ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is VQFDMIMZQWVEGS-CLUFGAOGSA-N. The full InChI is InChI=1S/C34H40N2O4S/c1-4-39-34(38)25(3)19-24(2)20-29-23-41-33(35-29)31(36-32(37)28-13-9-6-10-14-28)21-26-15-17-30(18-16-26)40-22-27-11-7-5-8-12-27/h5,7-8,11-12,15-20,23,28,31H,4,6,9-10,13-14,21-22H2,1-3H3,(H,36,37)/b24-20+,25-19+.
What are the key properties of ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 572.77 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).