2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid

C18H14FNO2S — CID 82227149

IUPAC2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(-c2nc(Cc3ccccc3F)sc2C(=O)O)c1
InChIInChI=1S/C18H14FNO2S/c1-11-5-4-7-13(9-11)16-17(18(21)22)23-15(20-16)10-12-6-2-3-8-14(12)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyBQADBWTTYFVIRS-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.55
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid

2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227149) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227149
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Name2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(-c2nc(Cc3ccccc3F)sc2C(=O)O)c1
InChIInChI=1S/C18H14FNO2S/c1-11-5-4-7-13(9-11)16-17(18(21)22)23-15(20-16)10-12-6-2-3-8-14(12)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyBQADBWTTYFVIRS-UHFFFAOYSA-N
XLogP4.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
4-(2-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 94970690
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413
2-[(2-fluorophenyl)methyl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970777
2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82064502
4-(2-methylphenyl)-2-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 94970687
2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 71148060
4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82226903
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
2-ethyl-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82226860
2-(cyclopropylmethyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 81173771
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid (CID 82227149) is 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid is Cc1cccc(-c2nc(Cc3ccccc3F)sc2C(=O)O)c1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is BQADBWTTYFVIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/c1-11-5-4-7-13(9-11)16-17(18(21)22)23-15(20-16)10-12-6-2-3-8-14(12)19/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).