2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole

C13H13ClFNO2S — CID 66054759

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole
SMILESCOC(OC)c1csc(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C13H13ClFNO2S/c1-17-13(18-2)11-7-19-12(16-11)6-8-9(14)4-3-5-10(8)15/h3-5,7,13H,6H2,1-2H3
InChIKeyWZWNAUVGSNHQNJ-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.82
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole

2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole (PubChem CID 66054759) has the molecular formula C13H13ClFNO2S and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole
PubChem CID66054759
Molecular FormulaC13H13ClFNO2S
Molecular Weight301.77 g/mol
Exact Mass301.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole
SMILESCOC(OC)c1csc(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C13H13ClFNO2S/c1-17-13(18-2)11-7-19-12(16-11)6-8-9(14)4-3-5-10(8)15/h3-5,7,13H,6H2,1-2H3
InChIKeyWZWNAUVGSNHQNJ-UHFFFAOYSA-N
XLogP3.82
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole (CID 66054759) is 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole is COC(OC)c1csc(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole?
The InChIKey is WZWNAUVGSNHQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2S/c1-17-13(18-2)11-7-19-12(16-11)6-8-9(14)4-3-5-10(8)15/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole?
2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole has a molecular weight of 301.77 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4-(dimethoxymethyl)-1,3-thiazole is sourced from PubChem (CID 66054759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).