methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate

C22H18F3N3O5S — CID 142623987

IUPACmethyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2CCC(=O)c3cccn32)sc1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O5S/c1-32-20(31)17-18(12-4-6-13(7-5-12)33-11-22(23,24)25)34-21(26-17)27-19(30)15-8-9-16(29)14-3-2-10-28(14)15/h2-7,10,15H,8-9,11H2,1H3,(H,26,27,30)
InChIKeyFZLFEISARLPTRN-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.50
Rot. Bonds6

About methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate

methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 142623987) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID142623987
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC Namemethyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2CCC(=O)c3cccn32)sc1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O5S/c1-32-20(31)17-18(12-4-6-13(7-5-12)33-11-22(23,24)25)34-21(26-17)27-19(30)15-8-9-16(29)14-3-2-10-28(14)15/h2-7,10,15H,8-9,11H2,1H3,(H,26,27,30)
InChIKeyFZLFEISARLPTRN-UHFFFAOYSA-N
XLogP4.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-(4-propanoylphenoxy)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 8123633
Preparation of N-(chroman-3-yl)-4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamide
CID 142463575
Methyl 5-(2-methoxyphenyl)-2-[(4-pyridylcarbonyl)amino]-1,3-thiazole-4-carboxylate
CID 60175820
2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155544144
2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 155544145
5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155553868
2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155562107
2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155562511
4-fluoro-N-[4-(furan-2-yl)-5-pyridin-4-yl-1,3-thiazol-2-yl]benzamide
CID 23144759
1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
CID 25127188
N-{-4-[3,5-Difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl}-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 46944852
2-(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)-N-{4-[4-(2-methylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl}acetamide
CID 46947434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate (CID 142623987) is methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)C2CCC(=O)c3cccn32)sc1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FZLFEISARLPTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c1-32-20(31)17-18(12-4-6-13(7-5-12)33-11-22(23,24)25)34-21(26-17)27-19(30)15-8-9-16(29)14-3-2-10-28(14)15/h2-7,10,15H,8-9,11H2,1H3,(H,26,27,30).
What are the key properties of methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 493.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-oxo-6,7-dihydro-5H-indolizine-5-carbonyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142623987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).