(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

C35H46N2O4S — CID 145468923

IUPAC(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
SMILESC/C(=C/C(C)=C/c1csc(C(N)Cc2ccc(OCc3ccccc3)cc2)n1)C(=O)O.CC.O=CCC1CCCCC1
InChIInChI=1S/C25H26N2O3S.C8H14O.C2H6/c1-17(12-18(2)25(28)29)13-21-16-31-24(27-21)23(26)14-19-8-10-22(11-9-19)30-15-20-6-4-3-5-7-20;9-7-6-8-4-2-1-3-5-8;1-2/h3-13,16,23H,14-15,26H2,1-2H3,(H,28,29);7-8H,1-6H2;1-2H3/b17-13+,18-12-;;
InChIKeySAGPVCLPQZXHJL-XPCKQNTBSA-N
MW590.83 g/mol
LogP8.58
Rot. Bonds11

About (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

(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 (PubChem CID 145468923) has the molecular formula C35H46N2O4S and a molecular weight of 590.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145468923
Molecular FormulaC35H46N2O4S
Molecular Weight590.83 g/mol
Exact Mass590.32
IUPAC Name(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
SMILESC/C(=C/C(C)=C/c1csc(C(N)Cc2ccc(OCc3ccccc3)cc2)n1)C(=O)O.CC.O=CCC1CCCCC1
InChIInChI=1S/C25H26N2O3S.C8H14O.C2H6/c1-17(12-18(2)25(28)29)13-21-16-31-24(27-21)23(26)14-19-8-10-22(11-9-19)30-15-20-6-4-3-5-7-20;9-7-6-8-4-2-1-3-5-8;1-2/h3-13,16,23H,14-15,26H2,1-2H3,(H,28,29);7-8H,1-6H2;1-2H3/b17-13+,18-12-;;
InChIKeySAGPVCLPQZXHJL-XPCKQNTBSA-N
XLogP8.58
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 58.58
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C/C(C)=C/c1csc(C(N)Cc2ccc(OCc3ccccc3)cc2)n1)C(=O)O.CC.O=CCC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is SAGPVCLPQZXHJL-XPCKQNTBSA-N. The full InChI is InChI=1S/C25H26N2O3S.C8H14O.C2H6/c1-17(12-18(2)25(28)29)13-21-16-31-24(27-21)23(26)14-19-8-10-22(11-9-19)30-15-20-6-4-3-5-7-20;9-7-6-8-4-2-1-3-5-8;1-2/h3-13,16,23H,14-15,26H2,1-2H3,(H,28,29);7-8H,1-6H2;1-2H3/b17-13+,18-12-;;.
What are the key properties of (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?
(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 has a molecular weight of 590.83 g/mol, XLogP of 8.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145468923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).