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

C28H21F6N3O3S2 — CID 22496451

IUPAC3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(SC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C28H21F6N3O3S2/c29-27(30,31)20-7-5-18(6-8-20)23-16-41-26(36-23)37(21-9-11-22(12-10-21)42-28(32,33)34)15-17-1-3-19(4-2-17)25(40)35-14-13-24(38)39/h1-12,16H,13-15H2,(H,35,40)(H,38,39)
InChIKeyXKURAAGCCZEBHF-UHFFFAOYSA-N
MW625.62 g/mol
LogP7.98
Rot. Bonds10

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

3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496451) has the molecular formula C28H21F6N3O3S2 and a molecular weight of 625.62 g/mol. Its IUPAC name is 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496451
Molecular FormulaC28H21F6N3O3S2
Molecular Weight625.62 g/mol
Exact Mass625.09
IUPAC Name3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(SC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C28H21F6N3O3S2/c29-27(30,31)20-7-5-18(6-8-20)23-16-41-26(36-23)37(21-9-11-22(12-10-21)42-28(32,33)34)15-17-1-3-19(4-2-17)25(40)35-14-13-24(38)39/h1-12,16H,13-15H2,(H,35,40)(H,38,39)
InChIKeyXKURAAGCCZEBHF-UHFFFAOYSA-N
XLogP7.98
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Aminothiazole, 1
CID 9871912
beta-Alanine, N-[4-[[[4-(4-chlorophenyl)-2-thiazolyl][4-(trifluoromethyl)phenyl]amino]methyl]benzoyl]-
CID 9985258
Aminothiazole, 16
CID 10030697
Aminothiazole, 23
CID 20775792
Aminothiazole, 25
CID 20776097
Aminothiazole, 4
CID 22496371
Aminothiazole, 14
CID 22496395
Aminothiazole, 2
CID 22496412
Aminothiazole, 5
CID 22496431
Aminothiazole, 20
CID 22496441
Aminothiazole, 7
CID 22496459
Aminothiazole, 11
CID 22496477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (CID 22496451) is 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(SC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XKURAAGCCZEBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O3S2/c29-27(30,31)20-7-5-18(6-8-20)23-16-41-26(36-23)37(21-9-11-22(12-10-21)42-28(32,33)34)15-17-1-3-19(4-2-17)25(40)35-14-13-24(38)39/h1-12,16H,13-15H2,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 625.62 g/mol, XLogP of 7.98, 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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).