3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid

C23H18ClF3N2O2S — CID 58838176

IUPAC3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CCC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C23H18ClF3N2O2S/c1-13-20(32-22(28-13)14-2-5-16(6-3-14)23(25,26)27)12-29-11-15(4-9-21(30)31)18-10-17(24)7-8-19(18)29/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,30,31)
InChIKeyUPLCHFDNQTZACU-UHFFFAOYSA-N
MW478.92 g/mol
LogP6.81
Rot. Bonds6

About 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid

3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid (PubChem CID 58838176) has the molecular formula C23H18ClF3N2O2S and a molecular weight of 478.92 g/mol. Its IUPAC name is 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
PubChem CID58838176
Molecular FormulaC23H18ClF3N2O2S
Molecular Weight478.92 g/mol
Exact Mass478.07
IUPAC Name3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CCC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C23H18ClF3N2O2S/c1-13-20(32-22(28-13)14-2-5-16(6-3-14)23(25,26)27)12-29-11-15(4-9-21(30)31)18-10-17(24)7-8-19(18)29/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,30,31)
InChIKeyUPLCHFDNQTZACU-UHFFFAOYSA-N
XLogP6.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-3-propylindol-1-yl]acetic acid
CID 11191292
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020
N-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)benzamide
CID 1477992
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2783006
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-ol
CID 23614487
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10217421
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid (CID 58838176) is 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CCC(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The InChIKey is UPLCHFDNQTZACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O2S/c1-13-20(32-22(28-13)14-2-5-16(6-3-14)23(25,26)27)12-29-11-15(4-9-21(30)31)18-10-17(24)7-8-19(18)29/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,30,31).
What are the key properties of 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid has a molecular weight of 478.92 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 58838176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).