4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole

C11H14ClN3S — CID 62349714

IUPAC4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole
SMILESCc1ncn(C(C)c2nc(CCl)cs2)c1C
InChIInChI=1S/C11H14ClN3S/c1-7-8(2)15(6-13-7)9(3)11-14-10(4-12)5-16-11/h5-6,9H,4H2,1-3H3
InChIKeyPLYACXZVOOUGQT-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.30
Rot. Bonds3

About 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole

4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole (PubChem CID 62349714) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole
PubChem CID62349714
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole
SMILESCc1ncn(C(C)c2nc(CCl)cs2)c1C
InChIInChI=1S/C11H14ClN3S/c1-7-8(2)15(6-13-7)9(3)11-14-10(4-12)5-16-11/h5-6,9H,4H2,1-3H3
InChIKeyPLYACXZVOOUGQT-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole (CID 62349714) is 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole is Cc1ncn(C(C)c2nc(CCl)cs2)c1C.
What is the InChIKey of 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole?
The InChIKey is PLYACXZVOOUGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-7-8(2)15(6-13-7)9(3)11-14-10(4-12)5-16-11/h5-6,9H,4H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole has a molecular weight of 255.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 62349714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).