4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole

C9H13ClN2OS — CID 130964274

IUPAC4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole
SMILESCOC1(C)CN(c2nc(CCl)cs2)C1
InChIInChI=1S/C9H13ClN2OS/c1-9(13-2)5-12(6-9)8-11-7(3-10)4-14-8/h4H,3,5-6H2,1-2H3
InChIKeyQTGIPVRHKBGJPO-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.11
Rot. Bonds3

About 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole

4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole (PubChem CID 130964274) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole
PubChem CID130964274
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole
SMILESCOC1(C)CN(c2nc(CCl)cs2)C1
InChIInChI=1S/C9H13ClN2OS/c1-9(13-2)5-12(6-9)8-11-7(3-10)4-14-8/h4H,3,5-6H2,1-2H3
InChIKeyQTGIPVRHKBGJPO-UHFFFAOYSA-N
XLogP2.11
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.11
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

4-(chloromethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazole
CID 103536912
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine
CID 43593146
N-[[2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107395922
2-methoxy-N-[[2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 107395917
4-(chloromethyl)-2-(3-methylpiperidin-1-yl)-1,3-thiazole
CID 43532074
methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 90150801
4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole
CID 63635882
2-[1-(4-chloro-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657927
4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole
CID 54989651
2-(3,3-difluoroazetidin-1-yl)-4-methyl-1,3-thiazole
CID 122269478
4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
CID 116744317
[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]methanamine
CID 103540681

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole (CID 130964274) is 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole is COC1(C)CN(c2nc(CCl)cs2)C1.
What is the InChIKey of 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole?
The InChIKey is QTGIPVRHKBGJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-9(13-2)5-12(6-9)8-11-7(3-10)4-14-8/h4H,3,5-6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole?
4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole has a molecular weight of 232.74 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole is sourced from PubChem (CID 130964274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).