4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one

C9H11N3OS2 — CID 106380378

IUPAC4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1nccs1
InChIInChI=1S/C9H11N3OS2/c1-6(8-10-2-3-14-8)11-4-7-5-15-9(13)12-7/h2-3,5-6,11H,4H2,1H3,(H,12,13)
InChIKeyKHWKUSKXZZIHQB-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.74
Rot. Bonds4

About 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380378) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380378
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC Name4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1nccs1
InChIInChI=1S/C9H11N3OS2/c1-6(8-10-2-3-14-8)11-4-7-5-15-9(13)12-7/h2-3,5-6,11H,4H2,1H3,(H,12,13)
InChIKeyKHWKUSKXZZIHQB-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380378) is 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one is CC(NCc1csc(=O)[nH]1)c1nccs1.
What is the InChIKey of 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KHWKUSKXZZIHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c1-6(8-10-2-3-14-8)11-4-7-5-15-9(13)12-7/h2-3,5-6,11H,4H2,1H3,(H,12,13).
What are the key properties of 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 241.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).