4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole

C13H14ClNO2S — CID 60863894

IUPAC4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1ccc(Cc2nc(CCl)cs2)cc1OC
InChIInChI=1S/C13H14ClNO2S/c1-16-11-4-3-9(5-12(11)17-2)6-13-15-10(7-14)8-18-13/h3-5,8H,6-7H2,1-2H3
InChIKeyCWLONKXXVNXRFL-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.49
Rot. Bonds5

About 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole

4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole (PubChem CID 60863894) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole
PubChem CID60863894
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1ccc(Cc2nc(CCl)cs2)cc1OC
InChIInChI=1S/C13H14ClNO2S/c1-16-11-4-3-9(5-12(11)17-2)6-13-15-10(7-14)8-18-13/h3-5,8H,6-7H2,1-2H3
InChIKeyCWLONKXXVNXRFL-UHFFFAOYSA-N
XLogP3.49
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole 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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43320057
4-(chloromethyl)-2-[(3-fluorophenyl)methyl]-1,3-thiazole
CID 61221053
4-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 60615860
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-propyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 134001017
5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole
CID 102943641
N-[3-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]propyl]acetamide
CID 31264374
2-(2-benzyl-1,3-thiazol-4-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 39896236
3-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N-hydroxypropanamide
CID 149016806
2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole
CID 46083357
2-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanol
CID 94268207
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 108737608

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole (CID 60863894) is 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole is COc1ccc(Cc2nc(CCl)cs2)cc1OC.
What is the InChIKey of 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole?
The InChIKey is CWLONKXXVNXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-16-11-4-3-9(5-12(11)17-2)6-13-15-10(7-14)8-18-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole?
4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole has a molecular weight of 283.78 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 60863894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).