ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate

C18H28N2O5S — CID 142892430

IUPACethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
SMILESCC.CCOC(=O)C1(c2csc(NC(=O)OC(C)(C)C)n2)CCC(=O)C1
InChIInChI=1S/C16H22N2O5S.C2H6/c1-5-22-12(20)16(7-6-10(19)8-16)11-9-24-13(17-11)18-14(21)23-15(2,3)4;1-2/h9H,5-8H2,1-4H3,(H,17,18,21);1-2H3
InChIKeyKGTGOJUOMAVECJ-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.07
Rot. Bonds4

About ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate

ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate (PubChem CID 142892430) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
PubChem CID142892430
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nameethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
SMILESCC.CCOC(=O)C1(c2csc(NC(=O)OC(C)(C)C)n2)CCC(=O)C1
InChIInChI=1S/C16H22N2O5S.C2H6/c1-5-22-12(20)16(7-6-10(19)8-16)11-9-24-13(17-11)18-14(21)23-15(2,3)4;1-2/h9H,5-8H2,1-4H3,(H,17,18,21);1-2H3
InChIKeyKGTGOJUOMAVECJ-UHFFFAOYSA-N
XLogP4.07
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate (CID 142892430) is ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate is CC.CCOC(=O)C1(c2csc(NC(=O)OC(C)(C)C)n2)CCC(=O)C1.
What is the InChIKey of ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
The InChIKey is KGTGOJUOMAVECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S.C2H6/c1-5-22-12(20)16(7-6-10(19)8-16)11-9-24-13(17-11)18-14(21)23-15(2,3)4;1-2/h9H,5-8H2,1-4H3,(H,17,18,21);1-2H3.
What are the key properties of ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 142892430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).