4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid

C19H17ClN2O3S — CID 99796604

IUPAC4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2csc(COc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-5-7-17(8-6-15)25-11-18-22-16(12-26-18)10-21-9-13-1-3-14(4-2-13)19(23)24/h1-8,12,21H,9-11H2,(H,23,24)
InChIKeyKWODQKWMWHGSHH-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.36
Rot. Bonds8

About 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid

4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid (PubChem CID 99796604) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
PubChem CID99796604
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2csc(COc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-5-7-17(8-6-15)25-11-18-22-16(12-26-18)10-21-9-13-1-3-14(4-2-13)19(23)24/h1-8,12,21H,9-11H2,(H,23,24)
InChIKeyKWODQKWMWHGSHH-UHFFFAOYSA-N
XLogP4.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510644
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 111122759
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid
CID 122014806
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine
CID 86947343
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
N-benzyl-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 24563087
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
CID 24533421
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 24524667
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918170
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid (CID 99796604) is 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2csc(COc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is KWODQKWMWHGSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-15-5-7-17(8-6-15)25-11-18-22-16(12-26-18)10-21-9-13-1-3-14(4-2-13)19(23)24/h1-8,12,21H,9-11H2,(H,23,24).
What are the key properties of 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid?
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 388.88 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 99796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).