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

C9H10N2OS2 — CID 115687973

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one
SMILESCc1nc(Cn2ccsc2=O)sc1C
InChIInChI=1S/C9H10N2OS2/c1-6-7(2)14-8(10-6)5-11-3-4-13-9(11)12/h3-4H,5H2,1-2H3
InChIKeyXSGUZMKVLJSNKB-UHFFFAOYSA-N
MW226.33 g/mol
LogP2.03
Rot. Bonds2

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

3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one (PubChem CID 115687973) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one
PubChem CID115687973
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one
SMILESCc1nc(Cn2ccsc2=O)sc1C
InChIInChI=1S/C9H10N2OS2/c1-6-7(2)14-8(10-6)5-11-3-4-13-9(11)12/h3-4H,5H2,1-2H3
InChIKeyXSGUZMKVLJSNKB-UHFFFAOYSA-N
XLogP2.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one (CID 115687973) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one is Cc1nc(Cn2ccsc2=O)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one?
The InChIKey is XSGUZMKVLJSNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c1-6-7(2)14-8(10-6)5-11-3-4-13-9(11)12/h3-4H,5H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one has a molecular weight of 226.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 115687973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).