ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate

C33H33N3O5S — CID 25014017

IUPACethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)c2ccc[nH]2)n1
InChIInChI=1S/C33H33N3O5S/c1-4-40-33(39)23(3)17-22(2)18-26-21-42-32(35-26)29(36-31(38)30(37)28-11-8-16-34-28)19-24-12-14-27(15-13-24)41-20-25-9-6-5-7-10-25/h5-18,21,29,34H,4,19-20H2,1-3H3,(H,36,38)/b22-18+,23-17-/t29-/m0/s1
InChIKeyAJSQQJWYPCCJNW-KKIMGCJWSA-N
MW583.71 g/mol
LogP6.25
Rot. Bonds13

About ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate

ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate (PubChem CID 25014017) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
PubChem CID25014017
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC Nameethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)c2ccc[nH]2)n1
InChIInChI=1S/C33H33N3O5S/c1-4-40-33(39)23(3)17-22(2)18-26-21-42-32(35-26)29(36-31(38)30(37)28-11-8-16-34-28)19-24-12-14-27(15-13-24)41-20-25-9-6-5-7-10-25/h5-18,21,29,34H,4,19-20H2,1-3H3,(H,36,38)/b22-18+,23-17-/t29-/m0/s1
InChIKeyAJSQQJWYPCCJNW-KKIMGCJWSA-N
XLogP6.25
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.25
H-Bond Donors ≤ 52
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'}

Analyze ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate (CID 25014017) is ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)c2ccc[nH]2)n1.
What is the InChIKey of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
The InChIKey is AJSQQJWYPCCJNW-KKIMGCJWSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-4-40-33(39)23(3)17-22(2)18-26-21-42-32(35-26)29(36-31(38)30(37)28-11-8-16-34-28)19-24-12-14-27(15-13-24)41-20-25-9-6-5-7-10-25/h5-18,21,29,34H,4,19-20H2,1-3H3,(H,36,38)/b22-18+,23-17-/t29-/m0/s1.
What are the key properties of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate has a molecular weight of 583.71 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[2-oxo-2-(1H-pyrrol-2-yl)acetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate is sourced from PubChem (CID 25014017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).