propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate

C9H12ClNO2S — CID 16776892

IUPACpropan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate
SMILESCC(C)OC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-6(2)13-9(12)3-8-11-7(4-10)5-14-8/h5-6H,3-4H2,1-2H3
InChIKeyLHYDYCXHUPTVDM-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.38
Rot. Bonds4

About propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate

propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate (PubChem CID 16776892) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate
PubChem CID16776892
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Namepropan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate
SMILESCC(C)OC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-6(2)13-9(12)3-8-11-7(4-10)5-14-8/h5-6H,3-4H2,1-2H3
InChIKeyLHYDYCXHUPTVDM-UHFFFAOYSA-N
XLogP2.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.38
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 propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate (CID 16776892) is propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate is CC(C)OC(=O)Cc1nc(CCl)cs1.
What is the InChIKey of propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate?
The InChIKey is LHYDYCXHUPTVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-6(2)13-9(12)3-8-11-7(4-10)5-14-8/h5-6H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate?
propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate has a molecular weight of 233.72 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 16776892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).