methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

C31H20F8N4O5S2 — CID 159602800

IUPACmethyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1-c1cccc(C(F)(F)F)c1.COC(=O)c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11F5N2O3S.C12H9F3N2O2S/c1-29-17(28)14-15(9-4-2-5-10(8-9)19(22,23)24)30-18(25-14)26-16(27)13-11(20)6-3-7-12(13)21;1-19-10(18)8-9(20-11(16)17-8)6-3-2-4-7(5-6)12(13,14)15/h2-8H,1H3,(H,25,26,27);2-5H,1H3,(H2,16,17)
InChIKeyMLRTVNNLWJCVMB-UHFFFAOYSA-N
MW744.64 g/mol
LogP8.34
Rot. Bonds6

About methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 159602800) has the molecular formula C31H20F8N4O5S2 and a molecular weight of 744.64 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID159602800
Molecular FormulaC31H20F8N4O5S2
Molecular Weight744.64 g/mol
Exact Mass744.07
IUPAC Namemethyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1-c1cccc(C(F)(F)F)c1.COC(=O)c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11F5N2O3S.C12H9F3N2O2S/c1-29-17(28)14-15(9-4-2-5-10(8-9)19(22,23)24)30-18(25-14)26-16(27)13-11(20)6-3-7-12(13)21;1-19-10(18)8-9(20-11(16)17-8)6-3-2-4-7(5-6)12(13,14)15/h2-8H,1H3,(H,25,26,27);2-5H,1H3,(H2,16,17)
InChIKeyMLRTVNNLWJCVMB-UHFFFAOYSA-N
XLogP8.34
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.64
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrochloride
CID 86761875
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 106510147
N-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 24765679
2,6-difluoro-N-[4-(2-methylpentyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 143518114
N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 59004529
2,6-difluoro-N-[4-methoxy-5-(3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 90145514
N-[4-(3,4-dimethoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide;N-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 157389076
2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 87769243
N-[4-(chloromethyl)-5-(3-methylphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 90145517
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 5-(3-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 147548466

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 159602800) is methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N)sc1-c1cccc(C(F)(F)F)c1.COC(=O)c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MLRTVNNLWJCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N2O3S.C12H9F3N2O2S/c1-29-17(28)14-15(9-4-2-5-10(8-9)19(22,23)24)30-18(25-14)26-16(27)13-11(20)6-3-7-12(13)21;1-19-10(18)8-9(20-11(16)17-8)6-3-2-4-7(5-6)12(13,14)15/h2-8H,1H3,(H,25,26,27);2-5H,1H3,(H2,16,17).
What are the key properties of methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 744.64 g/mol, XLogP of 8.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate;methyl 2-[(2,6-difluorobenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 159602800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).