methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate

C12H18N2O4S — CID 131843330

IUPACmethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O4S/c1-7(13-11(16)18-12(2,3)4)9-14-8(6-19-9)10(15)17-5/h6-7H,1-5H3,(H,13,16)
InChIKeyTVBLRPUGMXKGDW-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.52
Rot. Bonds3

About methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 131843330) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID131843330
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O4S/c1-7(13-11(16)18-12(2,3)4)9-14-8(6-19-9)10(15)17-5/h6-7H,1-5H3,(H,13,16)
InChIKeyTVBLRPUGMXKGDW-UHFFFAOYSA-N
XLogP2.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate (CID 131843330) is methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(C)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is TVBLRPUGMXKGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(13-11(16)18-12(2,3)4)9-14-8(6-19-9)10(15)17-5/h6-7H,1-5H3,(H,13,16).
What are the key properties of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 131843330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).