2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

C27H26F3N3O3S2 — CID 59823740

IUPAC2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(CN(Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)Cc2ccco2)cc1)C(=O)O
InChIInChI=1S/C27H26F3N3O3S2/c1-26(2,24(34)35)38-23-10-8-18(9-11-23)14-33(16-22-7-4-12-36-22)15-21-17-37-25(32-21)31-20-6-3-5-19(13-20)27(28,29)30/h3-13,17H,14-16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyYBJSBJUYWHUTDC-UHFFFAOYSA-N
MW561.65 g/mol
LogP7.66
Rot. Bonds11

About 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59823740) has the molecular formula C27H26F3N3O3S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59823740
Molecular FormulaC27H26F3N3O3S2
Molecular Weight561.65 g/mol
Exact Mass561.14
IUPAC Name2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(CN(Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)Cc2ccco2)cc1)C(=O)O
InChIInChI=1S/C27H26F3N3O3S2/c1-26(2,24(34)35)38-23-10-8-18(9-11-23)14-33(16-22-7-4-12-36-22)15-21-17-37-25(32-21)31-20-6-3-5-19(13-20)27(28,29)30/h3-13,17H,14-16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyYBJSBJUYWHUTDC-UHFFFAOYSA-N
XLogP7.66
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59823740) is 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(CN(Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)Cc2ccco2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is YBJSBJUYWHUTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S2/c1-26(2,24(34)35)38-23-10-8-18(9-11-23)14-33(16-22-7-4-12-36-22)15-21-17-37-25(32-21)31-20-6-3-5-19(13-20)27(28,29)30/h3-13,17H,14-16H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 561.65 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59823740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).