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

C12H11BrN2O2S — CID 103234962

IUPAC4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCc2ccc(Br)cc2)cs1
InChIInChI=1S/C12H11BrN2O2S/c13-9-3-1-8(2-4-9)5-14-6-10-7-18-11(15-10)12(16)17/h1-4,7,14H,5-6H2,(H,16,17)
InChIKeyGUJNCZMZSGLKFM-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.89
Rot. Bonds5

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

4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103234962) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103234962
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCc2ccc(Br)cc2)cs1
InChIInChI=1S/C12H11BrN2O2S/c13-9-3-1-8(2-4-9)5-14-6-10-7-18-11(15-10)12(16)17/h1-4,7,14H,5-6H2,(H,16,17)
InChIKeyGUJNCZMZSGLKFM-UHFFFAOYSA-N
XLogP2.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[(2-methoxy-4-pyridinyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103250201
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103240021
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103234962) is 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCc2ccc(Br)cc2)cs1.
What is the InChIKey of 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is GUJNCZMZSGLKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-9-3-1-8(2-4-9)5-14-6-10-7-18-11(15-10)12(16)17/h1-4,7,14H,5-6H2,(H,16,17).
What are the key properties of 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103234962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).