methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate

C16H22N2O4S — CID 6425497

IUPACmethyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1csc(C(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H22N2O4S/c1-11(17-15(20)22-16(2,3)4)14-18-12(10-23-14)8-6-7-9-13(19)21-5/h6-11H,1-5H3,(H,17,20)/b8-6+,9-7+
InChIKeyNYXVAXREJALPMP-CDJQDVQCSA-N
MW338.43 g/mol
LogP3.47
Rot. Bonds5

About methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate (PubChem CID 6425497) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
PubChem CID6425497
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namemethyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1csc(C(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H22N2O4S/c1-11(17-15(20)22-16(2,3)4)14-18-12(10-23-14)8-6-7-9-13(19)21-5/h6-11H,1-5H3,(H,17,20)/b8-6+,9-7+
InChIKeyNYXVAXREJALPMP-CDJQDVQCSA-N
XLogP3.47
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-1-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 99839688
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 124567722
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
methyl (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enoate
CID 10891728
N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide
CID 163029194
tert-butyl N-[(1R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 134338437
tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170831615
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720232
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
tert-butyl N-[1-(thiadiazol-4-yl)ethyl]carbamate
CID 130913963

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate (CID 6425497) is methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C/c1csc(C(C)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
The InChIKey is NYXVAXREJALPMP-CDJQDVQCSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11(17-15(20)22-16(2,3)4)14-18-12(10-23-14)8-6-7-9-13(19)21-5/h6-11H,1-5H3,(H,17,20)/b8-6+,9-7+.
What are the key properties of methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?
methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate has a molecular weight of 338.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate is sourced from PubChem (CID 6425497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).