4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine

C9H12Cl2N2OS — CID 80688129

IUPAC4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine
SMILESCC1CN(c2nc(Cl)c(CCl)s2)CCO1
InChIInChI=1S/C9H12Cl2N2OS/c1-6-5-13(2-3-14-6)9-12-8(11)7(4-10)15-9/h6H,2-5H2,1H3
InChIKeyQEQIDUKEQFQIRS-UHFFFAOYSA-N
MW267.18 g/mol
LogP2.76
Rot. Bonds2

About 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine

4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine (PubChem CID 80688129) has the molecular formula C9H12Cl2N2OS and a molecular weight of 267.18 g/mol. Its IUPAC name is 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine.

Molecular Properties

Compound Name4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine
PubChem CID80688129
Molecular FormulaC9H12Cl2N2OS
Molecular Weight267.18 g/mol
Exact Mass266.00
IUPAC Name4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine
SMILESCC1CN(c2nc(Cl)c(CCl)s2)CCO1
InChIInChI=1S/C9H12Cl2N2OS/c1-6-5-13(2-3-14-6)9-12-8(11)7(4-10)15-9/h6H,2-5H2,1H3
InChIKeyQEQIDUKEQFQIRS-UHFFFAOYSA-N
XLogP2.76
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 52.76
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-chloro-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazol-5-yl]methanol
CID 80693113
[4-ethyl-2-(2-methylmorpholin-4-yl)-1,3-thiazol-5-yl]methanol
CID 62780833
1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474880
4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole
CID 80688038
N-[[4-tert-butyl-2-(2-methylmorpholin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62765352
1-[4-methyl-2-(2-methylmorpholin-4-yl)-1,3-thiazol-5-yl]ethanol
CID 62752963
2-methoxy-N-[[4-(methoxymethyl)-2-(2-methylmorpholin-4-yl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107509555
4-(methoxymethyl)-2-(2-methylmorpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 107508936
4-chloro-5-(chloromethyl)-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole
CID 80688419
2-methyl-N-[[4-methyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62967794
4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 80687206
N-methyl-2-(2-methylmorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976705

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine?
The IUPAC name of 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine (CID 80688129) is 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine.
What is the SMILES notation for 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine?
The canonical SMILES for 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine is CC1CN(c2nc(Cl)c(CCl)s2)CCO1.
What is the InChIKey of 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine?
The InChIKey is QEQIDUKEQFQIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2OS/c1-6-5-13(2-3-14-6)9-12-8(11)7(4-10)15-9/h6H,2-5H2,1H3.
What are the key properties of 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine?
4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine has a molecular weight of 267.18 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-2-methylmorpholine is sourced from PubChem (CID 80688129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).