1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid

C21H15F3N2O2S — CID 11718626

IUPAC1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H15F3N2O2S/c1-12-18(11-26-9-8-14-10-15(20(27)28)4-7-17(14)26)29-19(25-12)13-2-5-16(6-3-13)21(22,23)24/h2-10H,11H2,1H3,(H,27,28)
InChIKeyOMTGMTXVGKOEIX-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.84
Rot. Bonds4

About 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid

1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid (PubChem CID 11718626) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid
PubChem CID11718626
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H15F3N2O2S/c1-12-18(11-26-9-8-14-10-15(20(27)28)4-7-17(14)26)29-19(25-12)13-2-5-16(6-3-13)21(22,23)24/h2-10H,11H2,1H3,(H,27,28)
InChIKeyOMTGMTXVGKOEIX-UHFFFAOYSA-N
XLogP5.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid (CID 11718626) is 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid?
The InChIKey is OMTGMTXVGKOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-12-18(11-26-9-8-14-10-15(20(27)28)4-7-17(14)26)29-19(25-12)13-2-5-16(6-3-13)21(22,23)24/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid?
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 11718626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).