tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine

C22H35N3O7S2 — CID 159774779

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)Cc1nccs1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1nccs1
InChIInChI=1S/C10H18O5.C9H13NO2S.C3H4N2S/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)12-8(11)6-7-10-4-5-13-7;4-3-5-1-2-6-3/h1-6H3;4-5H,6H2,1-3H3;1-2H,(H2,4,5)
InChIKeyNGPBMTZJQSACMI-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.63
Rot. Bonds2

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine (PubChem CID 159774779) has the molecular formula C22H35N3O7S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine
PubChem CID159774779
Molecular FormulaC22H35N3O7S2
Molecular Weight517.67 g/mol
Exact Mass517.19
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)Cc1nccs1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1nccs1
InChIInChI=1S/C10H18O5.C9H13NO2S.C3H4N2S/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)12-8(11)6-7-10-4-5-13-7;4-3-5-1-2-6-3/h1-6H3;4-5H,6H2,1-3H3;1-2H,(H2,4,5)
InChIKeyNGPBMTZJQSACMI-UHFFFAOYSA-N
XLogP5.63
TPSA139.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-amino-1,3-thiazol-5-yl)acetate
CID 133058846
1,3-thiazol-2-amine;urea
CID 87216573
1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate
CID 68640764
4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379
tert-butyl 2-(5-acetyl-1,3-thiazol-2-yl)acetate
CID 158284808
(213C)1,3-thiazol-2-amine
CID 87204445
3-ethoxy-4,4-dimethyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 116709921
6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
CID 58474334
CID 161031196
CID 161031196
2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
CID 67422068
1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate
CID 154703079
3-ethyl-3-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103447076

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine (CID 159774779) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine is CC(C)(C)OC(=O)Cc1nccs1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1nccs1.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine?
The InChIKey is NGPBMTZJQSACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C9H13NO2S.C3H4N2S/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)12-8(11)6-7-10-4-5-13-7;4-3-5-1-2-6-3/h1-6H3;4-5H,6H2,1-3H3;1-2H,(H2,4,5).
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine has a molecular weight of 517.67 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-(1,3-thiazol-2-yl)acetate;1,3-thiazol-2-amine is sourced from PubChem (CID 159774779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).