ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate

C13H24N2O4S — CID 143450848

IUPACethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC.CCOC(=O)C1CSC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C11H18N2O4S.C2H6/c1-5-16-8(14)7-6-18-9(12-7)13-10(15)17-11(2,3)4;1-2/h7H,5-6H2,1-4H3,(H,12,13,15);1-2H3
InChIKeyHIOQVDFCIPPASI-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.57
Rot. Bonds2

About ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate

ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 143450848) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID143450848
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Nameethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC.CCOC(=O)C1CSC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C11H18N2O4S.C2H6/c1-5-16-8(14)7-6-18-9(12-7)13-10(15)17-11(2,3)4;1-2/h7H,5-6H2,1-4H3,(H,12,13,15);1-2H3
InChIKeyHIOQVDFCIPPASI-UHFFFAOYSA-N
XLogP2.57
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 143450848) is ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate is CC.CCOC(=O)C1CSC(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is HIOQVDFCIPPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S.C2H6/c1-5-16-8(14)7-6-18-9(12-7)13-10(15)17-11(2,3)4;1-2/h7H,5-6H2,1-4H3,(H,12,13,15);1-2H3.
What are the key properties of ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143450848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).