3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid

C14H15BrN2O2S — CID 122037367

IUPAC3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H15BrN2O2S/c1-17(7-6-13(18)19)9-12-8-16-14(20-12)10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,18,19)
InChIKeyTXUHPPAHFRPIKU-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.48
Rot. Bonds6

About 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid

3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid (PubChem CID 122037367) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid
PubChem CID122037367
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H15BrN2O2S/c1-17(7-6-13(18)19)9-12-8-16-14(20-12)10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,18,19)
InChIKeyTXUHPPAHFRPIKU-UHFFFAOYSA-N
XLogP3.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122013758
2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid
CID 82302695
3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
CID 116977773
2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
CID 120510162
1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine
CID 115091945
4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509681
3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82308929
bis[2-(4-bromophenyl)-1,3-thiazol-5-yl]methanone
CID 150749355
5-[[(4-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 79772146
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845049
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
2-[2-(4-propylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 116852062

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid (CID 122037367) is 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid?
The InChIKey is TXUHPPAHFRPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-17(7-6-13(18)19)9-12-8-16-14(20-12)10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid?
3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid has a molecular weight of 355.26 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122037367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).