methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate

C28H18F4N2O5S — CID 67279339

IUPACmethyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C28H18F4N2O5S/c1-37-28(36)19-10-11-38-23(19)14-39-22-5-3-2-4-18(22)27-34(26(35)24-20(31)12-17(30)13-21(24)32)33-25(40-27)15-6-8-16(29)9-7-15/h2-13,27H,14H2,1H3
InChIKeyMABPCTJEWQCBSZ-UHFFFAOYSA-N
MW570.52 g/mol
LogP6.45
Rot. Bonds7

About methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate

methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate (PubChem CID 67279339) has the molecular formula C28H18F4N2O5S and a molecular weight of 570.52 g/mol. Its IUPAC name is methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate
PubChem CID67279339
Molecular FormulaC28H18F4N2O5S
Molecular Weight570.52 g/mol
Exact Mass570.09
IUPAC Namemethyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C28H18F4N2O5S/c1-37-28(36)19-10-11-38-23(19)14-39-22-5-3-2-4-18(22)27-34(26(35)24-20(31)12-17(30)13-21(24)32)33-25(40-27)15-6-8-16(29)9-7-15/h2-13,27H,14H2,1H3
InChIKeyMABPCTJEWQCBSZ-UHFFFAOYSA-N
XLogP6.45
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
CID 67278887
[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67279624
[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937
tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate
CID 58025688
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297
[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149198
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-pyrimidin-4-ylacetamide
CID 58025866
(5-fluoro-2-methylphenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58026027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate (CID 67279339) is methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate is COC(=O)c1ccoc1COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate?
The InChIKey is MABPCTJEWQCBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4N2O5S/c1-37-28(36)19-10-11-38-23(19)14-39-22-5-3-2-4-18(22)27-34(26(35)24-20(31)12-17(30)13-21(24)32)33-25(40-27)15-6-8-16(29)9-7-15/h2-13,27H,14H2,1H3.
What are the key properties of methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate?
methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate has a molecular weight of 570.52 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate is sourced from PubChem (CID 67279339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).