[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

C18H21ClN3O4S2+ — CID 140807182

IUPAC[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
SMILESCS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C3CC[NH2+]CC3)n2)=NO1
InChIInChI=1S/C18H20ClN3O4S2/c1-28(23,24)26-15-4-2-3-12(19)17(15)16-9-13(22-25-16)14-10-27-18(21-14)11-5-7-20-8-6-11/h2-4,10-11,16,20H,5-9H2,1H3/p+1
InChIKeyCBCJWCJFRGGSIP-UHFFFAOYSA-O
MW442.97 g/mol
LogP2.44
Rot. Bonds5

About [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

[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 (PubChem CID 140807182) has the molecular formula C18H21ClN3O4S2+ and a molecular weight of 442.97 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140807182
Molecular FormulaC18H21ClN3O4S2+
Molecular Weight442.97 g/mol
Exact Mass442.07
IUPAC Name[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
SMILESCS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C3CC[NH2+]CC3)n2)=NO1
InChIInChI=1S/C18H20ClN3O4S2/c1-28(23,24)26-15-4-2-3-12(19)17(15)16-9-13(22-25-16)14-10-27-18(21-14)11-5-7-20-8-6-11/h2-4,10-11,16,20H,5-9H2,1H3/p+1
InChIKeyCBCJWCJFRGGSIP-UHFFFAOYSA-O
XLogP2.44
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C3CC[NH2+]CC3)n2)=NO1.
What is the InChIKey of [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?
The InChIKey is CBCJWCJFRGGSIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-28(23,24)26-15-4-2-3-12(19)17(15)16-9-13(22-25-16)14-10-27-18(21-14)11-5-7-20-8-6-11/h2-4,10-11,16,20H,5-9H2,1H3/p+1.
What are the key properties of [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?
[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 has a molecular weight of 442.97 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140807182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).