2,5-dichloro-4-(chloromethyl)-1,3-thiazole

C4H2Cl3NS — CID 14338691

IUPAC2,5-dichloro-4-(chloromethyl)-1,3-thiazole
SMILESClCc1nc(Cl)sc1Cl
InChIInChI=1S/C4H2Cl3NS/c5-1-2-3(6)9-4(7)8-2/h1H2
InChIKeyPRULVQBZCDYZCN-UHFFFAOYSA-N
MW202.49 g/mol
LogP3.19
Rot. Bonds1

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

2,5-dichloro-4-(chloromethyl)-1,3-thiazole (PubChem CID 14338691) has the molecular formula C4H2Cl3NS and a molecular weight of 202.49 g/mol. Its IUPAC name is 2,5-dichloro-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2,5-dichloro-4-(chloromethyl)-1,3-thiazole
PubChem CID14338691
Molecular FormulaC4H2Cl3NS
Molecular Weight202.49 g/mol
Exact Mass200.90
IUPAC Name2,5-dichloro-4-(chloromethyl)-1,3-thiazole
SMILESClCc1nc(Cl)sc1Cl
InChIInChI=1S/C4H2Cl3NS/c5-1-2-3(6)9-4(7)8-2/h1H2
InChIKeyPRULVQBZCDYZCN-UHFFFAOYSA-N
XLogP3.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-dichloro-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2,5-dichloro-4-(chloromethyl)-1,3-thiazole (CID 14338691) is 2,5-dichloro-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2,5-dichloro-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2,5-dichloro-4-(chloromethyl)-1,3-thiazole is ClCc1nc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-4-(chloromethyl)-1,3-thiazole?
The InChIKey is PRULVQBZCDYZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl3NS/c5-1-2-3(6)9-4(7)8-2/h1H2.
What are the key properties of 2,5-dichloro-4-(chloromethyl)-1,3-thiazole?
2,5-dichloro-4-(chloromethyl)-1,3-thiazole has a molecular weight of 202.49 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 14338691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).