4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole

C12H12ClNOS — CID 2452193

IUPAC4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C12H12ClNOS/c1-2-15-11-5-3-9(4-6-11)12-14-10(7-13)8-16-12/h3-6,8H,2,7H2,1H3
InChIKeyLIKSWVDPKZCASW-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.95
Rot. Bonds4

About 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole

4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole (PubChem CID 2452193) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole
PubChem CID2452193
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C12H12ClNOS/c1-2-15-11-5-3-9(4-6-11)12-14-10(7-13)8-16-12/h3-6,8H,2,7H2,1H3
InChIKeyLIKSWVDPKZCASW-UHFFFAOYSA-N
XLogP3.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.95
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-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole (CID 2452193) is 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole is CCOc1ccc(-c2nc(CCl)cs2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole?
The InChIKey is LIKSWVDPKZCASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-2-15-11-5-3-9(4-6-11)12-14-10(7-13)8-16-12/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole?
4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole has a molecular weight of 253.75 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 2452193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).