4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one

C8H9ClN4O2S — CID 106384425

IUPAC4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(Cl)c1nnc(NCc2csc(=O)[nH]2)o1
InChIInChI=1S/C8H9ClN4O2S/c1-4(9)6-12-13-7(15-6)10-2-5-3-16-8(14)11-5/h3-4H,2H2,1H3,(H,10,13)(H,11,14)
InChIKeyWECZBHQERBYPLK-UHFFFAOYSA-N
MW260.71 g/mol
LogP1.73
Rot. Bonds4

About 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106384425) has the molecular formula C8H9ClN4O2S and a molecular weight of 260.71 g/mol. Its IUPAC name is 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106384425
Molecular FormulaC8H9ClN4O2S
Molecular Weight260.71 g/mol
Exact Mass260.01
IUPAC Name4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(Cl)c1nnc(NCc2csc(=O)[nH]2)o1
InChIInChI=1S/C8H9ClN4O2S/c1-4(9)6-12-13-7(15-6)10-2-5-3-16-8(14)11-5/h3-4H,2H2,1H3,(H,10,13)(H,11,14)
InChIKeyWECZBHQERBYPLK-UHFFFAOYSA-N
XLogP1.73
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

4-[[[5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384429
4-[[(3,6-dichloro-1,2,4-triazin-5-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106383057
5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106959213
4-[(3-methylbutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380474
5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958769
4-[[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106384271
4-[[(6-methylpyridazin-3-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381976
5-(1-chloroethyl)-N-(2-ethylsulfinylethyl)-1,3,4-oxadiazol-2-amine
CID 106958642
5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958501
5-(1-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052182
4-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381978
4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379748

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106384425) is 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is CC(Cl)c1nnc(NCc2csc(=O)[nH]2)o1.
What is the InChIKey of 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is WECZBHQERBYPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2S/c1-4(9)6-12-13-7(15-6)10-2-5-3-16-8(14)11-5/h3-4H,2H2,1H3,(H,10,13)(H,11,14).
What are the key properties of 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 260.71 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106384425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).