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

C14H16ClNO2S — CID 114031406

IUPAC4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(CC(Cl)c2csc(C)n2)cc1OC
InChIInChI=1S/C14H16ClNO2S/c1-9-16-12(8-19-9)11(15)6-10-4-5-13(17-2)14(7-10)18-3/h4-5,7-8,11H,6H2,1-3H3
InChIKeyFUGJQVIROVSASK-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.99
Rot. Bonds5

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

4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole (PubChem CID 114031406) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole
PubChem CID114031406
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(CC(Cl)c2csc(C)n2)cc1OC
InChIInChI=1S/C14H16ClNO2S/c1-9-16-12(8-19-9)11(15)6-10-4-5-13(17-2)14(7-10)18-3/h4-5,7-8,11H,6H2,1-3H3
InChIKeyFUGJQVIROVSASK-UHFFFAOYSA-N
XLogP3.99
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 105141242
4-[2-chloro-2-(3-methylphenyl)ethyl]-1,2-dimethoxybenzene
CID 63016812
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene
CID 79974959
2-chloro-3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]furan
CID 106689725
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene
CID 63049684
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
2-(3,4-dimethoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110742865
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
CID 61084129
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole (CID 114031406) is 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole is COc1ccc(CC(Cl)c2csc(C)n2)cc1OC.
What is the InChIKey of 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole?
The InChIKey is FUGJQVIROVSASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-9-16-12(8-19-9)11(15)6-10-4-5-13(17-2)14(7-10)18-3/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole?
4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole has a molecular weight of 297.81 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 114031406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).