2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C20H19FN2O2S — CID 3278738

IUPAC2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C20H19FN2O2S/c1-14-2-4-15(5-3-14)10-23(11-16-6-8-17(21)9-7-16)12-19-22-18(13-26-19)20(24)25/h2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyGORQIOUVZUVNIK-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.49
Rot. Bonds7

About 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 3278738) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID3278738
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C20H19FN2O2S/c1-14-2-4-15(5-3-14)10-23(11-16-6-8-17(21)9-7-16)12-19-22-18(13-26-19)20(24)25/h2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyGORQIOUVZUVNIK-UHFFFAOYSA-N
XLogP4.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 3278738) is 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GORQIOUVZUVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-14-2-4-15(5-3-14)10-23(11-16-6-8-17(21)9-7-16)12-19-22-18(13-26-19)20(24)25/h2-9,13H,10-12H2,1H3,(H,24,25).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 3278738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).