5-chloro-2-(diethoxymethyl)-1,3-thiazole

C8H12ClNO2S — CID 131872701

IUPAC5-chloro-2-(diethoxymethyl)-1,3-thiazole
SMILESCCOC(OCC)c1ncc(Cl)s1
InChIInChI=1S/C8H12ClNO2S/c1-3-11-8(12-4-2)7-10-5-6(9)13-7/h5,8H,3-4H2,1-2H3
InChIKeyODRNVSWQHDARLQ-UHFFFAOYSA-N
MW221.71 g/mol
LogP2.87
Rot. Bonds5

About 5-chloro-2-(diethoxymethyl)-1,3-thiazole

5-chloro-2-(diethoxymethyl)-1,3-thiazole (PubChem CID 131872701) has the molecular formula C8H12ClNO2S and a molecular weight of 221.71 g/mol. Its IUPAC name is 5-chloro-2-(diethoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-(diethoxymethyl)-1,3-thiazole
PubChem CID131872701
Molecular FormulaC8H12ClNO2S
Molecular Weight221.71 g/mol
Exact Mass221.03
IUPAC Name5-chloro-2-(diethoxymethyl)-1,3-thiazole
SMILESCCOC(OCC)c1ncc(Cl)s1
InChIInChI=1S/C8H12ClNO2S/c1-3-11-8(12-4-2)7-10-5-6(9)13-7/h5,8H,3-4H2,1-2H3
InChIKeyODRNVSWQHDARLQ-UHFFFAOYSA-N
XLogP2.87
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(diethoxymethyl)-1,3-thiazole?
The IUPAC name of 5-chloro-2-(diethoxymethyl)-1,3-thiazole (CID 131872701) is 5-chloro-2-(diethoxymethyl)-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-(diethoxymethyl)-1,3-thiazole?
The canonical SMILES for 5-chloro-2-(diethoxymethyl)-1,3-thiazole is CCOC(OCC)c1ncc(Cl)s1.
What is the InChIKey of 5-chloro-2-(diethoxymethyl)-1,3-thiazole?
The InChIKey is ODRNVSWQHDARLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2S/c1-3-11-8(12-4-2)7-10-5-6(9)13-7/h5,8H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2-(diethoxymethyl)-1,3-thiazole?
5-chloro-2-(diethoxymethyl)-1,3-thiazole has a molecular weight of 221.71 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(diethoxymethyl)-1,3-thiazole is sourced from PubChem (CID 131872701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).