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

C8H9N3OS2 — CID 106380405

IUPAC4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2cscn2)cs1
InChIInChI=1S/C8H9N3OS2/c12-8-11-7(4-14-8)2-9-1-6-3-13-5-10-6/h3-5,9H,1-2H2,(H,11,12)
InChIKeyMXUVOGKUIGOCPY-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.18
Rot. Bonds4

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

4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380405) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380405
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC Name4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2cscn2)cs1
InChIInChI=1S/C8H9N3OS2/c12-8-11-7(4-14-8)2-9-1-6-3-13-5-10-6/h3-5,9H,1-2H2,(H,11,12)
InChIKeyMXUVOGKUIGOCPY-UHFFFAOYSA-N
XLogP1.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 103775064
6-[(1,3-thiazol-4-ylmethylamino)methyl]pyridin-3-ol
CID 79794983
4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 106382336
4-[[(3,5-difluorophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181240
4-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380861
5-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]thiophene-3-carboxylic acid
CID 106380427
5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106383569
4-[[2-(cyclopropylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381713
N-(1,3-thiazol-4-ylmethyl)ethanamine;dihydrochloride
CID 75485215
4-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380837
4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380259
4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380922

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380405) is 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCc2cscn2)cs1.
What is the InChIKey of 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is MXUVOGKUIGOCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c12-8-11-7(4-14-8)2-9-1-6-3-13-5-10-6/h3-5,9H,1-2H2,(H,11,12).
What are the key properties of 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 227.31 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).