ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate

C16H16F3N3O6S — CID 3242223

IUPACethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)nc1C
InChIInChI=1S/C16H16F3N3O6S/c1-4-27-12(24)10-8(2)20-14(29-10)22-15(13(25)26-3,16(17,18)19)21-11(23)9-6-5-7-28-9/h5-7H,4H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyIMCCMMZLBVWHAK-UHFFFAOYSA-N
MW435.38 g/mol
LogP2.49
Rot. Bonds7

About ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 3242223) has the molecular formula C16H16F3N3O6S and a molecular weight of 435.38 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID3242223
Molecular FormulaC16H16F3N3O6S
Molecular Weight435.38 g/mol
Exact Mass435.07
IUPAC Nameethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)nc1C
InChIInChI=1S/C16H16F3N3O6S/c1-4-27-12(24)10-8(2)20-14(29-10)22-15(13(25)26-3,16(17,18)19)21-11(23)9-6-5-7-28-9/h5-7H,4H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyIMCCMMZLBVWHAK-UHFFFAOYSA-N
XLogP2.49
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Ethyl [2-(2-furoylamino)-1,3-thiazol-4-yl]acetate
CID 674924
2-(2-furoylamino)-N-mesityl-4-methyl-1,3-thiazole-5-carboxamide
CID 21911271
N-(5-Acetyl-4-methyl-2-thiazolyl)-5-bromo-2-furancarboxamide
CID 896250
N,N,4-trimethyl-2-[[(5-methyl-2-furanyl)-oxomethyl]amino]-5-thiazolecarboxamide
CID 4653584
2-(Furan-2-carboxamido)-4-methylthiazole-5-carboxylic acid
CID 1433387
5-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-furamide
CID 843094
methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-N-2-furoylalaninate
CID 3236054
2-[(Furan-2-carbonyl)-amino]-4-methyl-thiazole-5-carboxylic acid (4-bromo-phenyl)-amide
CID 650753
N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 786020
2-(furan-2-carbonylcarbamothioylamino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 843725
Ethyl 2-(furan-2-carboxamido)-4-phenylthiazole-5-carboxylate
CID 747391
5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-furamide
CID 841544

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 3242223) is ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is IMCCMMZLBVWHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O6S/c1-4-27-12(24)10-8(2)20-14(29-10)22-15(13(25)26-3,16(17,18)19)21-11(23)9-6-5-7-28-9/h5-7H,4H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 435.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-methoxy-3-oxopropan-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3242223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).