3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid

C14H15BrN2O2S — CID 103487757

IUPAC3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(Br)cc(C)c1Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H15BrN2O2S/c1-8-5-10(15)6-9(2)13(8)17-14-16-11(7-20-14)3-4-12(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVXPAFQNAEVLXHV-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.28
Rot. Bonds5

About 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487757) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487757
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(Br)cc(C)c1Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H15BrN2O2S/c1-8-5-10(15)6-9(2)13(8)17-14-16-11(7-20-14)3-4-12(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVXPAFQNAEVLXHV-UHFFFAOYSA-N
XLogP4.28
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103488405
3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486624
3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 107647029
3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 107806768
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486023
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486836
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
CID 58795533
ethyl 2-[2-(4-bromo-2,6-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80573862
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid (CID 103487757) is 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid is Cc1cc(Br)cc(C)c1Nc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is VXPAFQNAEVLXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-8-5-10(15)6-9(2)13(8)17-14-16-11(7-20-14)3-4-12(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 355.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).