ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride

C30H48ClN7O11S2 — CID 159275616

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride
SMILESCOC(=O)c1csc(C([NH3+])CO)n1.COC(=O)c1csc(C2COC(CNC(=O)OC(C)(C)C)=N2)n1.[Cl-].[H]/N=C(/CNC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C14H19N3O5S.C9H18N2O3.C7H10N2O3S.ClH/c1-14(2,3)22-13(19)15-5-10-16-8(6-21-10)11-17-9(7-23-11)12(18)20-4;1-5-13-7(10)6-11-8(12)14-9(2,3)4;1-12-7(11)5-3-13-6(9-5)4(8)2-10;/h7-8H,5-6H2,1-4H3,(H,15,19);10H,5-6H2,1-4H3,(H,11,12);3-4,10H,2,8H2,1H3;1H/b;10-7-;;
InChIKeyPNQCEHGFCCZWAY-BJWPXIMYSA-N
MW782.34 g/mol
LogP-0.34
Rot. Bonds10

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride (PubChem CID 159275616) has the molecular formula C30H48ClN7O11S2 and a molecular weight of 782.34 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride
PubChem CID159275616
Molecular FormulaC30H48ClN7O11S2
Molecular Weight782.34 g/mol
Exact Mass781.25
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride
SMILESCOC(=O)c1csc(C([NH3+])CO)n1.COC(=O)c1csc(C2COC(CNC(=O)OC(C)(C)C)=N2)n1.[Cl-].[H]/N=C(/CNC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C14H19N3O5S.C9H18N2O3.C7H10N2O3S.ClH/c1-14(2,3)22-13(19)15-5-10-16-8(6-21-10)11-17-9(7-23-11)12(18)20-4;1-5-13-7(10)6-11-8(12)14-9(2,3)4;1-12-7(11)5-3-13-6(9-5)4(8)2-10;/h7-8H,5-6H2,1-4H3,(H,15,19);10H,5-6H2,1-4H3,(H,11,12);3-4,10H,2,8H2,1H3;1H/b;10-7-;;
InChIKeyPNQCEHGFCCZWAY-BJWPXIMYSA-N
XLogP-0.34
TPSA257.58 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride with MolForge

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Related Compounds

Ethyl 2-[1-(tert-butoxycarbonylamino)ethyl]thiazole-4-carboxylate
CID 485035
seco(amido)-QZ59S-SSS N-(tertButyloxycarbonyl) Ethyl Carboxylate
CID 72793813
ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 90665656
ethyl 2-[2-[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137640619
ethyl 2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137652460
methyl 2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 90665655
Ethyl 2-[1-(tert-butoxycarbonylamino)-2-methyl-propyl]thiazole-4-carboxylate
CID 485041
ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 10590340
Ethyl (S)-2-(1-((tert-butoxycarbonyl)amino)-2-methylpropyl)thiazole-4-carboxylate
CID 10687742
ethyl 2-[2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 122195757
ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 122195758
2-[1-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-4-Thiazolecarboxylic acid methyl ester
CID 131843330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride (CID 159275616) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride is COC(=O)c1csc(C([NH3+])CO)n1.COC(=O)c1csc(C2COC(CNC(=O)OC(C)(C)C)=N2)n1.[Cl-].[H]/N=C(/CNC(=O)OC(C)(C)C)OCC.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride?
The InChIKey is PNQCEHGFCCZWAY-BJWPXIMYSA-N. The full InChI is InChI=1S/C14H19N3O5S.C9H18N2O3.C7H10N2O3S.ClH/c1-14(2,3)22-13(19)15-5-10-16-8(6-21-10)11-17-9(7-23-11)12(18)20-4;1-5-13-7(10)6-11-8(12)14-9(2,3)4;1-12-7(11)5-3-13-6(9-5)4(8)2-10;/h7-8H,5-6H2,1-4H3,(H,15,19);10H,5-6H2,1-4H3,(H,11,12);3-4,10H,2,8H2,1H3;1H/b;10-7-;;.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride has a molecular weight of 782.34 g/mol, XLogP of -0.34, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate;[2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]azanium;methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5-dihydro-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate;chloride is sourced from PubChem (CID 159275616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).