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

C22H26F2N2O6S — CID 70655837

IUPACethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(C3(O)CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O6S/c1-5-31-19(27)16-18(26-20(28)32-21(2,3)4)33-17(25-16)15-13(23)10-12(11-14(15)24)22(29)6-8-30-9-7-22/h10-11,29H,5-9H2,1-4H3,(H,26,28)
InChIKeyMVCALIMZWQFRRQ-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.61
Rot. Bonds5

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

ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (PubChem CID 70655837) has the molecular formula C22H26F2N2O6S and a molecular weight of 484.52 g/mol. Its IUPAC name is ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
PubChem CID70655837
Molecular FormulaC22H26F2N2O6S
Molecular Weight484.52 g/mol
Exact Mass484.15
IUPAC Nameethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(C3(O)CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O6S/c1-5-31-19(27)16-18(26-20(28)32-21(2,3)4)33-17(25-16)15-13(23)10-12(11-14(15)24)22(29)6-8-30-9-7-22/h10-11,29H,5-9H2,1-4H3,(H,26,28)
InChIKeyMVCALIMZWQFRRQ-UHFFFAOYSA-N
XLogP4.61
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
2-(2,4-Difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182202
5-(Tert-butoxycarbonylamino)-2-(2,6-difluoro-3-methoxyphenyl)thiazole-4-carboxylic acid
CID 67437001
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-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 70656018
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
5-((Tert-butoxycarbonyl)amino)-2-(2-fluoro-5-methylphenyl)thiazole-4-carboxylic acid
CID 86680112
Methyl 5-[(tert-butoxycarbonyl)amino]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 86726651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-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-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (CID 70655837) is ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-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-hydroxyoxan-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-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2c(F)cc(C3(O)CCOCC3)cc2F)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is MVCALIMZWQFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O6S/c1-5-31-19(27)16-18(26-20(28)32-21(2,3)4)33-17(25-16)15-13(23)10-12(11-14(15)24)22(29)6-8-30-9-7-22/h10-11,29H,5-9H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70655837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).