4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole

C5H5Cl2NOS — CID 130162512

IUPAC4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole
SMILESCOc1nc(Cl)c(CCl)s1
InChIInChI=1S/C5H5Cl2NOS/c1-9-5-8-4(7)3(2-6)10-5/h2H2,1H3
InChIKeyNPMBYIMDAAATIY-UHFFFAOYSA-N
MW198.07 g/mol
LogP2.54
Rot. Bonds2

About 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole

4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole (PubChem CID 130162512) has the molecular formula C5H5Cl2NOS and a molecular weight of 198.07 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole
PubChem CID130162512
Molecular FormulaC5H5Cl2NOS
Molecular Weight198.07 g/mol
Exact Mass196.95
IUPAC Name4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole
SMILESCOc1nc(Cl)c(CCl)s1
InChIInChI=1S/C5H5Cl2NOS/c1-9-5-8-4(7)3(2-6)10-5/h2H2,1H3
InChIKeyNPMBYIMDAAATIY-UHFFFAOYSA-N
XLogP2.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.07
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole (CID 130162512) is 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole is COc1nc(Cl)c(CCl)s1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole?
The InChIKey is NPMBYIMDAAATIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl2NOS/c1-9-5-8-4(7)3(2-6)10-5/h2H2,1H3.
What are the key properties of 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole has a molecular weight of 198.07 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-methoxy-1,3-thiazole is sourced from PubChem (CID 130162512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).