ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H28N2O5S — CID 19171599

IUPACethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)OCC)s2)cc1OC
InChIInChI=1S/C22H28N2O5S/c1-5-7-8-13-29-17-11-9-16(14-18(17)27-4)10-12-19(25)24-22-23-15(3)20(30-22)21(26)28-6-2/h9-12,14H,5-8,13H2,1-4H3,(H,23,24,25)/b12-10+
InChIKeySFVRUZBDLLMGEX-ZRDIBKRKSA-N
MW432.54 g/mol
LogP4.86
Rot. Bonds11

About ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 19171599) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID19171599
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)OCC)s2)cc1OC
InChIInChI=1S/C22H28N2O5S/c1-5-7-8-13-29-17-11-9-16(14-18(17)27-4)10-12-19(25)24-22-23-15(3)20(30-22)21(26)28-6-2/h9-12,14H,5-8,13H2,1-4H3,(H,23,24,25)/b12-10+
InChIKeySFVRUZBDLLMGEX-ZRDIBKRKSA-N
XLogP4.86
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5199051
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 27674714
ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5189387
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26197747
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211742
diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362707
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
ethyl 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1178375
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4128820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 19171599) is ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)OCC)s2)cc1OC.
What is the InChIKey of ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SFVRUZBDLLMGEX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-7-8-13-29-17-11-9-16(14-18(17)27-4)10-12-19(25)24-22-23-15(3)20(30-22)21(26)28-6-2/h9-12,14H,5-8,13H2,1-4H3,(H,23,24,25)/b12-10+.
What are the key properties of ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19171599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).