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

C22H25F3N2O5S — CID 70656018

IUPACethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(C3(F)CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N2O5S/c1-5-31-19(28)16-18(27-20(29)32-21(2,3)4)33-17(26-16)15-13(23)10-12(11-14(15)24)22(25)6-8-30-9-7-22/h10-11H,5-9H2,1-4H3,(H,27,29)
InChIKeyKUZDASZTWLMGGE-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.59
Rot. Bonds5

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

ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (PubChem CID 70656018) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
PubChem CID70656018
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Nameethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(C3(F)CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N2O5S/c1-5-31-19(28)16-18(27-20(29)32-21(2,3)4)33-17(26-16)15-13(23)10-12(11-14(15)24)22(25)6-8-30-9-7-22/h10-11H,5-9H2,1-4H3,(H,27,29)
InChIKeyKUZDASZTWLMGGE-UHFFFAOYSA-N
XLogP5.59
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 66652898
5-((Tert-butoxycarbonyl)amino)-2-(2,6-difluorophenyl)thiazole-4-carboxylic acid
CID 67438198
5-(Tert-butoxycarbonylamino)-2-(2,3-difluorophenyl)thiazole-4-carboxylic acid
CID 58182144
5-((Tert-butoxycarbonyl)amino)-2-(2,5-difluorophenyl)thiazole-4-carboxylic acid
CID 58182178
5-((tert-Butoxycarbonyl)amino)-2-(2-(trifluoromethyl)phenyl)thiazole-4-carboxylic acid
CID 58182201
2-(2,4-Difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182202
5-((Tert-butoxycarbonyl)amino)-2-(2-fluorophenyl)thiazole-4-carboxylic acid
CID 67436713
ethyl 5-(tert-butoxycarbonylamino)-2-(2,6-difluoro-4-(tetrahydro-2H-pyran-4-yl)phenyl)thiazole-4-carboxylate
CID 70655731
Ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 70655837
2-[2,6-Difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 70656031
2-[2,6-Difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 70656394
2-[2,6-Difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 70657345

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (CID 70656018) is ethyl 2-[2,6-difluoro-4-(4-fluorooxan-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-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2c(F)cc(C3(F)CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is KUZDASZTWLMGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-5-31-19(28)16-18(27-20(29)32-21(2,3)4)33-17(26-16)15-13(23)10-12(11-14(15)24)22(25)6-8-30-9-7-22/h10-11H,5-9H2,1-4H3,(H,27,29).
What are the key properties of ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 486.51 g/mol, XLogP of 5.59, 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-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70656018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).