2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide

C12H17ClN2O3S — CID 104764327

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
SMILESCOC1(CNC(=O)Cc2nc(CCl)cs2)CCOC1
InChIInChI=1S/C12H17ClN2O3S/c1-17-12(2-3-18-8-12)7-14-10(16)4-11-15-9(5-13)6-19-11/h6H,2-5,7-8H2,1H3,(H,14,16)
InChIKeyUJPDKQMAFOSHRA-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.35
Rot. Bonds6

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide (PubChem CID 104764327) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
PubChem CID104764327
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
SMILESCOC1(CNC(=O)Cc2nc(CCl)cs2)CCOC1
InChIInChI=1S/C12H17ClN2O3S/c1-17-12(2-3-18-8-12)7-14-10(16)4-11-15-9(5-13)6-19-11/h6H,2-5,7-8H2,1H3,(H,14,16)
InChIKeyUJPDKQMAFOSHRA-UHFFFAOYSA-N
XLogP1.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide (CID 104764327) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide is COC1(CNC(=O)Cc2nc(CCl)cs2)CCOC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide?
The InChIKey is UJPDKQMAFOSHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-17-12(2-3-18-8-12)7-14-10(16)4-11-15-9(5-13)6-19-11/h6H,2-5,7-8H2,1H3,(H,14,16).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide has a molecular weight of 304.80 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methoxyoxolan-3-yl)methyl]acetamide is sourced from PubChem (CID 104764327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).