4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane

C49H72N6O17S3 — CID 160570563

IUPAC4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane
SMILESC.C=C.CC(C)(C)/C=C(/C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.CCOC(=O)/C(=C\C(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)(C)C)n1.CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)C)n1.O=C=O
InChIInChI=1S/C18H26N2O6S.C15H22N2O4S.C12H16N2O5S.C2H4.CO2.CH4/c1-8-24-14(22)11(9-13(21)25-17(2,3)4)12-10-27-15(19-12)20-16(23)26-18(5,6)7;1-14(2,3)7-9(11(18)19)10-8-22-12(16-10)17-13(20)21-15(4,5)6;1-5-18-9(16)8(15)7-6-20-10(13-7)14-11(17)19-12(2,3)4;1-2;2-1-3;/h9-10H,8H2,1-7H3,(H,19,20,23);7-8H,1-6H3,(H,18,19)(H,16,17,20);6H,5H2,1-4H3,(H,13,14,17);1-2H2;;1H4/b11-9-;9-7+;;;;
InChIKeyRAMLGKOCLPXMBH-TWTSWSIXSA-N
MW1113.34 g/mol
LogP10.87
Rot. Bonds12

About 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane

4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane (PubChem CID 160570563) has the molecular formula C49H72N6O17S3 and a molecular weight of 1113.34 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane
PubChem CID160570563
Molecular FormulaC49H72N6O17S3
Molecular Weight1113.34 g/mol
Exact Mass1112.41
IUPAC Name4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane
SMILESC.C=C.CC(C)(C)/C=C(/C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.CCOC(=O)/C(=C\C(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)(C)C)n1.CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)C)n1.O=C=O
InChIInChI=1S/C18H26N2O6S.C15H22N2O4S.C12H16N2O5S.C2H4.CO2.CH4/c1-8-24-14(22)11(9-13(21)25-17(2,3)4)12-10-27-15(19-12)20-16(23)26-18(5,6)7;1-14(2,3)7-9(11(18)19)10-8-22-12(16-10)17-13(20)21-15(4,5)6;1-5-18-9(16)8(15)7-6-20-10(13-7)14-11(17)19-12(2,3)4;1-2;2-1-3;/h9-10H,8H2,1-7H3,(H,19,20,23);7-8H,1-6H3,(H,18,19)(H,16,17,20);6H,5H2,1-4H3,(H,13,14,17);1-2H2;;1H4/b11-9-;9-7+;;;;
InChIKeyRAMLGKOCLPXMBH-TWTSWSIXSA-N
XLogP10.87
TPSA321.07 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.34
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane (CID 160570563) is 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane is C.C=C.CC(C)(C)/C=C(/C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.CCOC(=O)/C(=C\C(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)(C)C)n1.CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)C)n1.O=C=O.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane?
The InChIKey is RAMLGKOCLPXMBH-TWTSWSIXSA-N. The full InChI is InChI=1S/C18H26N2O6S.C15H22N2O4S.C12H16N2O5S.C2H4.CO2.CH4/c1-8-24-14(22)11(9-13(21)25-17(2,3)4)12-10-27-15(19-12)20-16(23)26-18(5,6)7;1-14(2,3)7-9(11(18)19)10-8-22-12(16-10)17-13(20)21-15(4,5)6;1-5-18-9(16)8(15)7-6-20-10(13-7)14-11(17)19-12(2,3)4;1-2;2-1-3;/h9-10H,8H2,1-7H3,(H,19,20,23);7-8H,1-6H3,(H,18,19)(H,16,17,20);6H,5H2,1-4H3,(H,13,14,17);1-2H2;;1H4/b11-9-;9-7+;;;;.
What are the key properties of 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane?
4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane has a molecular weight of 1113.34 g/mol, XLogP of 10.87, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane is sourced from PubChem (CID 160570563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).