3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid

C14H15ClN2O2S — CID 136550259

IUPAC3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ncc(CN(C)Cc2c(Cl)cccc2C(=O)O)s1
InChIInChI=1S/C14H15ClN2O2S/c1-9-16-6-10(20-9)7-17(2)8-12-11(14(18)19)4-3-5-13(12)15/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyLFJGMDMRKSGYSZ-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.44
Rot. Bonds5

About 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid

3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid (PubChem CID 136550259) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
PubChem CID136550259
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ncc(CN(C)Cc2c(Cl)cccc2C(=O)O)s1
InChIInChI=1S/C14H15ClN2O2S/c1-9-16-6-10(20-9)7-17(2)8-12-11(14(18)19)4-3-5-13(12)15/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyLFJGMDMRKSGYSZ-UHFFFAOYSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
CID 166333855
5-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 120897457
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetamide
CID 55827368
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543314
ethyl 3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]propanoate
CID 61372216
N-(2-benzoyl-4-chlorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetamide
CID 55838850
3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid
CID 138003731
2-methyl-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]propanoic acid
CID 63021521
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-indazole-4-carboxamide
CID 71938357
2-amino-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide
CID 62489621
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
6-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridazine-3-carboxamide
CID 61052923

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid (CID 136550259) is 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid is Cc1ncc(CN(C)Cc2c(Cl)cccc2C(=O)O)s1.
What is the InChIKey of 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is LFJGMDMRKSGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-9-16-6-10(20-9)7-17(2)8-12-11(14(18)19)4-3-5-13(12)15/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 310.81 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 136550259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).