3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one

C12H15ClN2OS2 — CID 63310390

IUPAC3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCc2nc(CCl)cs2)c1C
InChIInChI=1S/C12H15ClN2OS2/c1-8-9(2)18-12(16)15(8)5-3-4-11-14-10(6-13)7-17-11/h7H,3-6H2,1-2H3
InChIKeyNYISJIDGCGZGLL-UHFFFAOYSA-N
MW302.85 g/mol
LogP3.35
Rot. Bonds5

About 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one

3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63310390) has the molecular formula C12H15ClN2OS2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63310390
Molecular FormulaC12H15ClN2OS2
Molecular Weight302.85 g/mol
Exact Mass302.03
IUPAC Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCc2nc(CCl)cs2)c1C
InChIInChI=1S/C12H15ClN2OS2/c1-8-9(2)18-12(16)15(8)5-3-4-11-14-10(6-13)7-17-11/h7H,3-6H2,1-2H3
InChIKeyNYISJIDGCGZGLL-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
CID 63769730
3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one
CID 63312859
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370631
4-(chloromethyl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-thiazole
CID 43138459
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
3-[(2-chloro-1,3-thiazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 130552627
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
CID 63801214
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
CID 114396336
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-fluoropyrimidine-2,4-dione
CID 63556604

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 63310390) is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(CCCc2nc(CCl)cs2)c1C.
What is the InChIKey of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is NYISJIDGCGZGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS2/c1-8-9(2)18-12(16)15(8)5-3-4-11-14-10(6-13)7-17-11/h7H,3-6H2,1-2H3.
What are the key properties of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 302.85 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63310390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).