methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate

C17H18N2O5S — CID 166658387

IUPACmethyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(O)/C=C/C(=O)Nc1nc(C(=O)OC)c(-c2ccccc2)s1
InChIInChI=1S/C17H18N2O5S/c1-3-24-13(21)10-9-12(20)18-17-19-14(16(22)23-2)15(25-17)11-7-5-4-6-8-11/h4-10,13,21H,3H2,1-2H3,(H,18,19,20)/b10-9+
InChIKeyDVMAYAXMFCSPJM-MDZDMXLPSA-N
MW362.41 g/mol
LogP2.45
Rot. Bonds7

About methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 166658387) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID166658387
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(O)/C=C/C(=O)Nc1nc(C(=O)OC)c(-c2ccccc2)s1
InChIInChI=1S/C17H18N2O5S/c1-3-24-13(21)10-9-12(20)18-17-19-14(16(22)23-2)15(25-17)11-7-5-4-6-8-11/h4-10,13,21H,3H2,1-2H3,(H,18,19,20)/b10-9+
InChIKeyDVMAYAXMFCSPJM-MDZDMXLPSA-N
XLogP2.45
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate (CID 166658387) is methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate is CCOC(O)/C=C/C(=O)Nc1nc(C(=O)OC)c(-c2ccccc2)s1.
What is the InChIKey of methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is DVMAYAXMFCSPJM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-24-13(21)10-9-12(20)18-17-19-14(16(22)23-2)15(25-17)11-7-5-4-6-8-11/h4-10,13,21H,3H2,1-2H3,(H,18,19,20)/b10-9+.
What are the key properties of methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4-ethoxy-4-hydroxybut-2-enoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166658387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).