4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid

C47H38F6N4O7S3 — CID 87963942

IUPAC4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1.O=C(O)CCC(Oc1ccc2[nH]ccc2c1)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChIInChI=1S/C24H21F3N2O2S2.C23H17F3N2O5S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31;24-23(25,26)14-3-1-12(2-4-14)21-28-19(20(34-21)22(31)32)17(7-8-18(29)30)33-15-5-6-16-13(11-15)9-10-27-16/h3-11,14H,12-13H2,1-2H3,(H,30,31);1-6,9-11,17,27H,7-8H2,(H,29,30)(H,31,32)
InChIKeyVZGBSCNZABTUFV-UHFFFAOYSA-N
MW981.03 g/mol
LogP13.28
Rot. Bonds15

About 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid

4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (PubChem CID 87963942) has the molecular formula C47H38F6N4O7S3 and a molecular weight of 981.03 g/mol. Its IUPAC name is 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
PubChem CID87963942
Molecular FormulaC47H38F6N4O7S3
Molecular Weight981.03 g/mol
Exact Mass980.18
IUPAC Name4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1.O=C(O)CCC(Oc1ccc2[nH]ccc2c1)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChIInChI=1S/C24H21F3N2O2S2.C23H17F3N2O5S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31;24-23(25,26)14-3-1-12(2-4-14)21-28-19(20(34-21)22(31)32)17(7-8-18(29)30)33-15-5-6-16-13(11-15)9-10-27-16/h3-11,14H,12-13H2,1-2H3,(H,30,31);1-6,9-11,17,27H,7-8H2,(H,29,30)(H,31,32)
InChIKeyVZGBSCNZABTUFV-UHFFFAOYSA-N
XLogP13.28
TPSA167.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.03
LogP ≤ 513.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The IUPAC name of 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (CID 87963942) is 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.
What is the SMILES notation for 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The canonical SMILES for 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1.O=C(O)CCC(Oc1ccc2[nH]ccc2c1)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O.
What is the InChIKey of 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The InChIKey is VZGBSCNZABTUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S2.C23H17F3N2O5S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31;24-23(25,26)14-3-1-12(2-4-14)21-28-19(20(34-21)22(31)32)17(7-8-18(29)30)33-15-5-6-16-13(11-15)9-10-27-16/h3-11,14H,12-13H2,1-2H3,(H,30,31);1-6,9-11,17,27H,7-8H2,(H,29,30)(H,31,32).
What are the key properties of 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid has a molecular weight of 981.03 g/mol, XLogP of 13.28, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-1-(1H-indol-5-yloxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is sourced from PubChem (CID 87963942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).