4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

C13H15ClN2O3S — CID 106380010

IUPAC4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cc(CNCc2csc(=O)[nH]2)cc(Cl)c1OC
InChIInChI=1S/C13H15ClN2O3S/c1-18-11-4-8(3-10(14)12(11)19-2)5-15-6-9-7-20-13(17)16-9/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyXAGDWMUKQYNGEY-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.40
Rot. Bonds6

About 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380010) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380010
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cc(CNCc2csc(=O)[nH]2)cc(Cl)c1OC
InChIInChI=1S/C13H15ClN2O3S/c1-18-11-4-8(3-10(14)12(11)19-2)5-15-6-9-7-20-13(17)16-9/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyXAGDWMUKQYNGEY-UHFFFAOYSA-N
XLogP2.40
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one 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

4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181350
1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 115732289
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527776
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 64988465
2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-propylacetamide
CID 43221381
4-[[(6-chloro-5-methoxypyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106383043

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380010) is 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is COc1cc(CNCc2csc(=O)[nH]2)cc(Cl)c1OC.
What is the InChIKey of 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XAGDWMUKQYNGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-18-11-4-8(3-10(14)12(11)19-2)5-15-6-9-7-20-13(17)16-9/h3-4,7,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 314.79 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).