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

C12H11FN2O2S — CID 9149111

IUPAC2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyIBVMDUKRTHTOHW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds4

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

2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149111) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149111
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyIBVMDUKRTHTOHW-UHFFFAOYSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149111) is 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCc2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IBVMDUKRTHTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).