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

C28H24F3N3O4S2 — CID 22496441

IUPAC3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(SC(F)(F)F)cc2)n1
InChIInChI=1S/C28H24F3N3O4S2/c1-38-24-5-3-2-4-22(24)23-17-39-27(33-23)34(20-10-12-21(13-11-20)40-28(29,30)31)16-18-6-8-19(9-7-18)26(37)32-15-14-25(35)36/h2-13,17H,14-16H2,1H3,(H,32,37)(H,35,36)
InChIKeySWIHUIGRFYPTCP-UHFFFAOYSA-N
MW587.65 g/mol
LogP6.97
Rot. Bonds11

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

3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496441) has the molecular formula C28H24F3N3O4S2 and a molecular weight of 587.65 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496441
Molecular FormulaC28H24F3N3O4S2
Molecular Weight587.65 g/mol
Exact Mass587.12
IUPAC Name3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(SC(F)(F)F)cc2)n1
InChIInChI=1S/C28H24F3N3O4S2/c1-38-24-5-3-2-4-22(24)23-17-39-27(33-23)34(20-10-12-21(13-11-20)40-28(29,30)31)16-18-6-8-19(9-7-18)26(37)32-15-14-25(35)36/h2-13,17H,14-16H2,1H3,(H,32,37)(H,35,36)
InChIKeySWIHUIGRFYPTCP-UHFFFAOYSA-N
XLogP6.97
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-({(4-Chlorophenyl)-[4-(4-trifluoromethoxyphenyl)thiazol-2-yl]amino}methyl)benzoylamino]propionic acid
CID 10053886
Aminothiazole, 19
CID 10393937
Aminothiazole, 22
CID 20775791
Aminothiazole, 26
CID 20776096
Aminothiazole, 3
CID 22496365
Aminothiazole, 8
CID 22496445
Aminothiazole, 6
CID 22496449
Aminothiazole, 21
CID 22496451
4-(5-fluoro-2-methoxyphenyl)-N-(4-fluorophenyl)-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 44530373
N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 155545973
N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
CID 155548755
4-[[[6-[(4-Methoxyphenyl)carbamoyl-propylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid
CID 145987864

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid (CID 22496441) is 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is COc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(SC(F)(F)F)cc2)n1.
What is the InChIKey of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SWIHUIGRFYPTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4S2/c1-38-24-5-3-2-4-22(24)23-17-39-27(33-23)34(20-10-12-21(13-11-20)40-28(29,30)31)16-18-6-8-19(9-7-18)26(37)32-15-14-25(35)36/h2-13,17H,14-16H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 587.65 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).