chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole

C18H22Cl2N3O2S2+ — CID 156791002

IUPACchloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole
SMILESCCl.CSOc1cccc(Cl)c1C1CC(c2csc(C3CC[NH2+]C3)n2)=NO1
InChIInChI=1S/C17H18ClN3O2S2.CH3Cl/c1-24-23-14-4-2-3-11(18)16(14)15-7-12(21-22-15)13-9-25-17(20-13)10-5-6-19-8-10;1-2/h2-4,9-10,15,19H,5-8H2,1H3;1H3/p+1
InChIKeyNUZAZEDPYNNVOT-UHFFFAOYSA-O
MW447.43 g/mol
LogP4.22
Rot. Bonds5

About chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole

chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole (PubChem CID 156791002) has the molecular formula C18H22Cl2N3O2S2+ and a molecular weight of 447.43 g/mol. Its IUPAC name is chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Namechloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole
PubChem CID156791002
Molecular FormulaC18H22Cl2N3O2S2+
Molecular Weight447.43 g/mol
Exact Mass446.05
IUPAC Namechloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole
SMILESCCl.CSOc1cccc(Cl)c1C1CC(c2csc(C3CC[NH2+]C3)n2)=NO1
InChIInChI=1S/C17H18ClN3O2S2.CH3Cl/c1-24-23-14-4-2-3-11(18)16(14)15-7-12(21-22-15)13-9-25-17(20-13)10-5-6-19-8-10;1-2/h2-4,9-10,15,19H,5-8H2,1H3;1H3/p+1
InChIKeyNUZAZEDPYNNVOT-UHFFFAOYSA-O
XLogP4.22
TPSA60.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 140807182
tert-butyl 4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164884115
[3-chloro-2-[3-[2-[1-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 156739048
3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride
CID 89258345
[2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
CID 156530061
[3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 156739066
1-[4-[4-[5-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethanone
CID 151453395
[2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
CID 162618332
1-[4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 164884109
[3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-2-yl)oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
CID 156739116
1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 164532425
1-[2-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 135363536

Frequently Asked Questions

What is the IUPAC name of chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole (CID 156791002) is chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole is CCl.CSOc1cccc(Cl)c1C1CC(c2csc(C3CC[NH2+]C3)n2)=NO1.
What is the InChIKey of chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole?
The InChIKey is NUZAZEDPYNNVOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O2S2.CH3Cl/c1-24-23-14-4-2-3-11(18)16(14)15-7-12(21-22-15)13-9-25-17(20-13)10-5-6-19-8-10;1-2/h2-4,9-10,15,19H,5-8H2,1H3;1H3/p+1.
What are the key properties of chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole?
chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole has a molecular weight of 447.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;5-(2-chloro-6-methylsulfanyloxyphenyl)-3-(2-pyrrolidin-1-ium-3-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 156791002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).