3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid

C29H26F3N3O3S2 — CID 20775875

IUPAC3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(SC(F)(F)F)cc3)n2)c(C)c1
InChIInChI=1S/C29H26F3N3O3S2/c1-18-3-12-24(19(2)15-18)25-17-39-28(34-25)35(22-8-10-23(11-9-22)40-29(30,31)32)16-20-4-6-21(7-5-20)27(38)33-14-13-26(36)37/h3-12,15,17H,13-14,16H2,1-2H3,(H,33,38)(H,36,37)
InChIKeySLUXBYDERAQOIO-UHFFFAOYSA-N
MW585.67 g/mol
LogP7.58
Rot. Bonds10

About 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775875) has the molecular formula C29H26F3N3O3S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID20775875
Molecular FormulaC29H26F3N3O3S2
Molecular Weight585.67 g/mol
Exact Mass585.14
IUPAC Name3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(SC(F)(F)F)cc3)n2)c(C)c1
InChIInChI=1S/C29H26F3N3O3S2/c1-18-3-12-24(19(2)15-18)25-17-39-28(34-25)35(22-8-10-23(11-9-22)40-29(30,31)32)16-20-4-6-21(7-5-20)27(38)33-14-13-26(36)37/h3-12,15,17H,13-14,16H2,1-2H3,(H,33,38)(H,36,37)
InChIKeySLUXBYDERAQOIO-UHFFFAOYSA-N
XLogP7.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496521
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087
3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 67489199
3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 67489219
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775972
3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846060
2-aminoethanol;3-[[4-[[N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 11758592
3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 142846203
3-[[4-[[N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775887
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (CID 20775875) is 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(SC(F)(F)F)cc3)n2)c(C)c1.
What is the InChIKey of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SLUXBYDERAQOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3S2/c1-18-3-12-24(19(2)15-18)25-17-39-28(34-25)35(22-8-10-23(11-9-22)40-29(30,31)32)16-20-4-6-21(7-5-20)27(38)33-14-13-26(36)37/h3-12,15,17H,13-14,16H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 585.67 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).