methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate

C20H15F2N5O3S — CID 172552708

IUPACmethyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1Nc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1
InChIInChI=1S/C20H15F2N5O3S/c1-30-19(28)17-18(31-11-23-17)25-12-5-7-13(8-6-12)27-20(29)26(10-24-27)9-14-15(21)3-2-4-16(14)22/h2-8,10-11,25H,9H2,1H3
InChIKeyOGAXZLKSOVOIBC-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.35
Rot. Bonds6

About methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate

methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate (PubChem CID 172552708) has the molecular formula C20H15F2N5O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
PubChem CID172552708
Molecular FormulaC20H15F2N5O3S
Molecular Weight443.44 g/mol
Exact Mass443.09
IUPAC Namemethyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1Nc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1
InChIInChI=1S/C20H15F2N5O3S/c1-30-19(28)17-18(31-11-23-17)25-12-5-7-13(8-6-12)27-20(29)26(10-24-27)9-14-15(21)3-2-4-16(14)22/h2-8,10-11,25H,9H2,1H3
InChIKeyOGAXZLKSOVOIBC-UHFFFAOYSA-N
XLogP3.35
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
CID 172552695
2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552613
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[5-(2-hydroxypropan-2-yl)-1-methylimidazol-2-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176770173
2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552576
1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one
CID 176769788
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176770181
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769905
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate
CID 172552636
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769927

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate (CID 172552708) is methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1Nc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1.
What is the InChIKey of methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is OGAXZLKSOVOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3S/c1-30-19(28)17-18(31-11-23-17)25-12-5-7-13(8-6-12)27-20(29)26(10-24-27)9-14-15(21)3-2-4-16(14)22/h2-8,10-11,25H,9H2,1H3.
What are the key properties of methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate?
methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 443.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 172552708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).