5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid

C19H12F3N3O5S2 — CID 141290993

IUPAC5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid
SMILESCc1sc(-c2ccccn2)nc1-c1ccc2c(c1)cc(OS(=O)(=O)C(F)(F)F)n2C(=O)O
InChIInChI=1S/C19H12F3N3O5S2/c1-10-16(24-17(31-10)13-4-2-3-7-23-13)11-5-6-14-12(8-11)9-15(25(14)18(26)27)30-32(28,29)19(20,21)22/h2-9H,1H3,(H,26,27)
InChIKeyCNQPDTSQYDDJGW-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.89
Rot. Bonds4

About 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid

5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid (PubChem CID 141290993) has the molecular formula C19H12F3N3O5S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid.

Molecular Properties

Compound Name5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid
PubChem CID141290993
Molecular FormulaC19H12F3N3O5S2
Molecular Weight483.45 g/mol
Exact Mass483.02
IUPAC Name5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid
SMILESCc1sc(-c2ccccn2)nc1-c1ccc2c(c1)cc(OS(=O)(=O)C(F)(F)F)n2C(=O)O
InChIInChI=1S/C19H12F3N3O5S2/c1-10-16(24-17(31-10)13-4-2-3-7-23-13)11-5-6-14-12(8-11)9-15(25(14)18(26)27)30-32(28,29)19(20,21)22/h2-9H,1H3,(H,26,27)
InChIKeyCNQPDTSQYDDJGW-UHFFFAOYSA-N
XLogP4.89
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid?
The IUPAC name of 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid (CID 141290993) is 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid.
What is the SMILES notation for 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid?
The canonical SMILES for 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid is Cc1sc(-c2ccccn2)nc1-c1ccc2c(c1)cc(OS(=O)(=O)C(F)(F)F)n2C(=O)O.
What is the InChIKey of 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid?
The InChIKey is CNQPDTSQYDDJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O5S2/c1-10-16(24-17(31-10)13-4-2-3-7-23-13)11-5-6-14-12(8-11)9-15(25(14)18(26)27)30-32(28,29)19(20,21)22/h2-9H,1H3,(H,26,27).
What are the key properties of 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid?
5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid has a molecular weight of 483.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylic acid is sourced from PubChem (CID 141290993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).