4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid

C12H11BrN2O2S — CID 103239529

IUPAC4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccc(Br)cc1NCc1csc(C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-2-3-8(13)4-10(7)14-5-9-6-18-11(15-9)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyRTHRXXAPVODPGF-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.52
Rot. Bonds4

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

4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103239529) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103239529
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccc(Br)cc1NCc1csc(C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-2-3-8(13)4-10(7)14-5-9-6-18-11(15-9)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyRTHRXXAPVODPGF-UHFFFAOYSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103234962
4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232116
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233204
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103232391
4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103236150
4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 114907279
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103239529) is 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid is Cc1ccc(Br)cc1NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is RTHRXXAPVODPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-7-2-3-8(13)4-10(7)14-5-9-6-18-11(15-9)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103239529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).