ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate

C22H26F2N2O5S — CID 70655731

IUPACethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(C3CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O5S/c1-5-30-20(27)17-19(26-21(28)31-22(2,3)4)32-18(25-17)16-14(23)10-13(11-15(16)24)12-6-8-29-9-7-12/h10-12H,5-9H2,1-4H3,(H,26,28)
InChIKeyZGMSUYYFBDFTGU-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.51
Rot. Bonds5

About ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (PubChem CID 70655731) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
PubChem CID70655731
Molecular FormulaC22H26F2N2O5S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Nameethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(C3CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O5S/c1-5-30-20(27)17-19(26-21(28)31-22(2,3)4)32-18(25-17)16-14(23)10-13(11-15(16)24)12-6-8-29-9-7-12/h10-12H,5-9H2,1-4H3,(H,26,28)
InChIKeyZGMSUYYFBDFTGU-UHFFFAOYSA-N
XLogP5.51
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (CID 70655731) is ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2c(F)cc(C3CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZGMSUYYFBDFTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-5-30-20(27)17-19(26-21(28)31-22(2,3)4)32-18(25-17)16-14(23)10-13(11-15(16)24)12-6-8-29-9-7-12/h10-12H,5-9H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70655731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).