3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one

C14H10ClFN2OS2 — CID 63312270

IUPAC3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1ccc(-c2nc(CCl)cs2)cc1F
InChIInChI=1S/C14H10ClFN2OS2/c15-6-11-8-21-13(17-11)9-1-2-10(12(16)5-9)7-18-3-4-20-14(18)19/h1-5,8H,6-7H2
InChIKeyQNGMKVBBHIXSST-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.96
Rot. Bonds4

About 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one

3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one (PubChem CID 63312270) has the molecular formula C14H10ClFN2OS2 and a molecular weight of 340.83 g/mol. Its IUPAC name is 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one
PubChem CID63312270
Molecular FormulaC14H10ClFN2OS2
Molecular Weight340.83 g/mol
Exact Mass339.99
IUPAC Name3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1ccc(-c2nc(CCl)cs2)cc1F
InChIInChI=1S/C14H10ClFN2OS2/c15-6-11-8-21-13(17-11)9-1-2-10(12(16)5-9)7-18-3-4-20-14(18)19/h1-5,8H,6-7H2
InChIKeyQNGMKVBBHIXSST-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one (CID 63312270) is 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one is O=c1sccn1Cc1ccc(-c2nc(CCl)cs2)cc1F.
What is the InChIKey of 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one?
The InChIKey is QNGMKVBBHIXSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2OS2/c15-6-11-8-21-13(17-11)9-1-2-10(12(16)5-9)7-18-3-4-20-14(18)19/h1-5,8H,6-7H2.
What are the key properties of 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one?
3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one has a molecular weight of 340.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 63312270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).