cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C27H36N2O3S — CID 145468929

IUPACcyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccccc2)n1.O=CC1CCCCC1
InChIInChI=1S/C20H24N2O2S.C7H12O/c1-4-24-20(23)15(3)10-14(2)11-17-13-25-19(22-17)18(21)12-16-8-6-5-7-9-16;8-6-7-4-2-1-3-5-7/h5-11,13,18H,4,12,21H2,1-3H3;6-7H,1-5H2/b14-11+,15-10-;
InChIKeyTXYHCXPLDNEXMV-MHBFZGHCSA-N
MW468.66 g/mol
LogP6.06
Rot. Bonds8

About cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468929) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Namecyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID145468929
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Namecyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccccc2)n1.O=CC1CCCCC1
InChIInChI=1S/C20H24N2O2S.C7H12O/c1-4-24-20(23)15(3)10-14(2)11-17-13-25-19(22-17)18(21)12-16-8-6-5-7-9-16;8-6-7-4-2-1-3-5-7/h5-11,13,18H,4,12,21H2,1-3H3;6-7H,1-5H2/b14-11+,15-10-;
InChIKeyTXYHCXPLDNEXMV-MHBFZGHCSA-N
XLogP6.06
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468976
ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468972
ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468950
cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468963
ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25013667
(2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoic acid;2-cyclohexylacetaldehyde;ethane
CID 145468923
ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468922
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25013342
ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468956
ethyl (2Z,4E)-5-[2-[(1S)-1-[[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 59439487
ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 90710585
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-prop-2-enoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25014385

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468929) is cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccccc2)n1.O=CC1CCCCC1.
What is the InChIKey of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is TXYHCXPLDNEXMV-MHBFZGHCSA-N. The full InChI is InChI=1S/C20H24N2O2S.C7H12O/c1-4-24-20(23)15(3)10-14(2)11-17-13-25-19(22-17)18(21)12-16-8-6-5-7-9-16;8-6-7-4-2-1-3-5-7/h5-11,13,18H,4,12,21H2,1-3H3;6-7H,1-5H2/b14-11+,15-10-;.
What are the key properties of cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 468.66 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).