deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate

C22H38N4O6S2 — CID 165107559

IUPACdeuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
SMILESC.COC(=O)Cc1nc(N)sc1C.COC(=O)Cc1nc(NC(=O)OC(C)(C)C)sc1C.[2H]CC
InChIInChI=1S/C12H18N2O4S.C7H10N2O2S.C2H6.CH4/c1-7-8(6-9(15)17-5)13-10(19-7)14-11(16)18-12(2,3)4;1-4-5(3-6(10)11-2)9-7(8)12-4;1-2;/h6H2,1-5H3,(H,13,14,16);3H2,1-2H3,(H2,8,9);1-2H3;1H4/i;;1D;
InChIKeyZJYVGEGJAXMZET-XZVVQQHRSA-N
MW519.71 g/mol
LogP4.93
Rot. Bonds5

About deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate

deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 165107559) has the molecular formula C22H38N4O6S2 and a molecular weight of 519.71 g/mol. Its IUPAC name is deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namedeuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID165107559
Molecular FormulaC22H38N4O6S2
Molecular Weight519.71 g/mol
Exact Mass519.23
IUPAC Namedeuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
SMILESC.COC(=O)Cc1nc(N)sc1C.COC(=O)Cc1nc(NC(=O)OC(C)(C)C)sc1C.[2H]CC
InChIInChI=1S/C12H18N2O4S.C7H10N2O2S.C2H6.CH4/c1-7-8(6-9(15)17-5)13-10(19-7)14-11(16)18-12(2,3)4;1-4-5(3-6(10)11-2)9-7(8)12-4;1-2;/h6H2,1-5H3,(H,13,14,16);3H2,1-2H3,(H2,8,9);1-2H3;1H4/i;;1D;
InChIKeyZJYVGEGJAXMZET-XZVVQQHRSA-N
XLogP4.93
TPSA142.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

CID 165090663
CID 165090663
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
2-hydroxy-2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 155681243
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
tert-butyl N-[3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]carbamate
CID 55734255
ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate
CID 157252224
methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53382948
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
CID 139735139
methyl 2-[2-[(4-methoxyphenyl)sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate
CID 2809824
tert-butyl N-(4-aminothiophen-3-yl)carbamate;ethane
CID 123652484
tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890

Frequently Asked Questions

What is the IUPAC name of deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate (CID 165107559) is deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate is C.COC(=O)Cc1nc(N)sc1C.COC(=O)Cc1nc(NC(=O)OC(C)(C)C)sc1C.[2H]CC.
What is the InChIKey of deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZJYVGEGJAXMZET-XZVVQQHRSA-N. The full InChI is InChI=1S/C12H18N2O4S.C7H10N2O2S.C2H6.CH4/c1-7-8(6-9(15)17-5)13-10(19-7)14-11(16)18-12(2,3)4;1-4-5(3-6(10)11-2)9-7(8)12-4;1-2;/h6H2,1-5H3,(H,13,14,16);3H2,1-2H3,(H2,8,9);1-2H3;1H4/i;;1D;.
What are the key properties of deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 519.71 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 165107559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).