2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole

C23H22F3NOS — CID 157445296

IUPAC2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole
SMILESCCCCCOc1ccc(Cc2nc3c(s2)Cc2ccccc2-3)cc1C(F)(F)F
InChIInChI=1S/C23H22F3NOS/c1-2-3-6-11-28-19-10-9-15(12-18(19)23(24,25)26)13-21-27-22-17-8-5-4-7-16(17)14-20(22)29-21/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3
InChIKeyBSDLJFOPJPLIBH-UHFFFAOYSA-N
MW417.50 g/mol
LogP6.89
Rot. Bonds7

About 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole

2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole (PubChem CID 157445296) has the molecular formula C23H22F3NOS and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole.

Molecular Properties

Compound Name2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole
PubChem CID157445296
Molecular FormulaC23H22F3NOS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole
SMILESCCCCCOc1ccc(Cc2nc3c(s2)Cc2ccccc2-3)cc1C(F)(F)F
InChIInChI=1S/C23H22F3NOS/c1-2-3-6-11-28-19-10-9-15(12-18(19)23(24,25)26)13-21-27-22-17-8-5-4-7-16(17)14-20(22)29-21/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3
InChIKeyBSDLJFOPJPLIBH-UHFFFAOYSA-N
XLogP6.89
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole?
The IUPAC name of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole (CID 157445296) is 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole.
What is the SMILES notation for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole?
The canonical SMILES for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole is CCCCCOc1ccc(Cc2nc3c(s2)Cc2ccccc2-3)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole?
The InChIKey is BSDLJFOPJPLIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NOS/c1-2-3-6-11-28-19-10-9-15(12-18(19)23(24,25)26)13-21-27-22-17-8-5-4-7-16(17)14-20(22)29-21/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3.
What are the key properties of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole?
2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole has a molecular weight of 417.50 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4H-indeno[1,2-d][1,3]thiazole is sourced from PubChem (CID 157445296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).