3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one

C23H22ClFN2O2S — CID 20555865

IUPAC3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCC(=C2c3ccc(F)cc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H22ClFN2O2S/c24-16-1-4-20-19(13-16)22(18-3-2-17(25)14-21(18)30-20)15-5-7-26(8-6-15)9-10-27-11-12-29-23(27)28/h1-4,13-14H,5-12H2
InChIKeyHNMSESVYKXTLDA-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.29
Rot. Bonds3

About 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 20555865) has the molecular formula C23H22ClFN2O2S and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID20555865
Molecular FormulaC23H22ClFN2O2S
Molecular Weight444.96 g/mol
Exact Mass444.11
IUPAC Name3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCC(=C2c3ccc(F)cc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H22ClFN2O2S/c24-16-1-4-20-19(13-16)22(18-3-2-17(25)14-21(18)30-20)15-5-7-26(8-6-15)9-10-27-11-12-29-23(27)28/h1-4,13-14H,5-12H2
InChIKeyHNMSESVYKXTLDA-UHFFFAOYSA-N
XLogP5.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 20555865) is 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCN1CCC(=C2c3ccc(F)cc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is HNMSESVYKXTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S/c24-16-1-4-20-19(13-16)22(18-3-2-17(25)14-21(18)30-20)15-5-7-26(8-6-15)9-10-27-11-12-29-23(27)28/h1-4,13-14H,5-12H2.
What are the key properties of 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 444.96 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chloro-6-fluorothioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 20555865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).