2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H20N2O5S — CID 23410765

IUPAC2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)COc2ccc(C=O)cc2)sc1C(=O)OCC(C)C
InChIInChI=1S/C18H20N2O5S/c1-11(2)9-25-17(23)16-12(3)19-18(26-16)20-15(22)10-24-14-6-4-13(8-21)5-7-14/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)
InChIKeyYDPKKKMRCANAIT-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.09
Rot. Bonds8

About 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23410765) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID23410765
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)COc2ccc(C=O)cc2)sc1C(=O)OCC(C)C
InChIInChI=1S/C18H20N2O5S/c1-11(2)9-25-17(23)16-12(3)19-18(26-16)20-15(22)10-24-14-6-4-13(8-21)5-7-14/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)
InChIKeyYDPKKKMRCANAIT-UHFFFAOYSA-N
XLogP3.09
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-[(2-phenoxyacetyl)amino]-1,3-thiazole-5-carboxylate
CID 647925
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19177786
2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate
CID 82363233
2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
methyl 4-methyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 23763670
2-methylpropyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 110443163
2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1413424
prop-2-enyl 4-methyl-2-[[2-(3-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146511
2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 84572830
2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3349096
2-methylpropyl 4-methyl-2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18861142
ethyl 2-[3-(4-ethylphenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108807240

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 23410765) is 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)COc2ccc(C=O)cc2)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YDPKKKMRCANAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-11(2)9-25-17(23)16-12(3)19-18(26-16)20-15(22)10-24-14-6-4-13(8-21)5-7-14/h4-8,11H,9-10H2,1-3H3,(H,19,20,22).
What are the key properties of 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23410765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).