2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole

C13H14ClNS — CID 62921644

IUPAC2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1sc(CCl)nc1-c1ccccc1
InChIInChI=1S/C13H14ClNS/c1-9(2)13-12(15-11(8-14)16-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyAZMWXTFZUJRERQ-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.67
Rot. Bonds3

About 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole

2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole (PubChem CID 62921644) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole
PubChem CID62921644
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1sc(CCl)nc1-c1ccccc1
InChIInChI=1S/C13H14ClNS/c1-9(2)13-12(15-11(8-14)16-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyAZMWXTFZUJRERQ-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.67
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-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole (CID 62921644) is 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole is CC(C)c1sc(CCl)nc1-c1ccccc1.
What is the InChIKey of 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole?
The InChIKey is AZMWXTFZUJRERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-9(2)13-12(15-11(8-14)16-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole?
2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole has a molecular weight of 251.78 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-phenyl-5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 62921644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).