(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one

C21H15F4NO5S — CID 138705356

IUPAC(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one
SMILESO=C1OC2(CCCCC2)O[S@](=O)C1c1c(F)c(F)c(-c2nc3ccccc3o2)c(F)c1F
InChIInChI=1S/C21H15F4NO5S/c22-14-12(18-20(27)30-21(31-32(18)28)8-4-1-5-9-21)15(23)17(25)13(16(14)24)19-26-10-6-2-3-7-11(10)29-19/h2-3,6-7,18H,1,4-5,8-9H2/t18?,32-/m0/s1
InChIKeyQTAKGNFVYNCALE-VAOGBZHFSA-N
MW469.41 g/mol
LogP4.99
Rot. Bonds2

About (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one

(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one (PubChem CID 138705356) has the molecular formula C21H15F4NO5S and a molecular weight of 469.41 g/mol. Its IUPAC name is (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one
PubChem CID138705356
Molecular FormulaC21H15F4NO5S
Molecular Weight469.41 g/mol
Exact Mass469.06
IUPAC Name(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one
SMILESO=C1OC2(CCCCC2)O[S@](=O)C1c1c(F)c(F)c(-c2nc3ccccc3o2)c(F)c1F
InChIInChI=1S/C21H15F4NO5S/c22-14-12(18-20(27)30-21(31-32(18)28)8-4-1-5-9-21)15(23)17(25)13(16(14)24)19-26-10-6-2-3-7-11(10)29-19/h2-3,6-7,18H,1,4-5,8-9H2/t18?,32-/m0/s1
InChIKeyQTAKGNFVYNCALE-VAOGBZHFSA-N
XLogP4.99
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one?
The IUPAC name of (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one (CID 138705356) is (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one.
What is the SMILES notation for (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one?
The canonical SMILES for (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one is O=C1OC2(CCCCC2)O[S@](=O)C1c1c(F)c(F)c(-c2nc3ccccc3o2)c(F)c1F.
What is the InChIKey of (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one?
The InChIKey is QTAKGNFVYNCALE-VAOGBZHFSA-N. The full InChI is InChI=1S/C21H15F4NO5S/c22-14-12(18-20(27)30-21(31-32(18)28)8-4-1-5-9-21)15(23)17(25)13(16(14)24)19-26-10-6-2-3-7-11(10)29-19/h2-3,6-7,18H,1,4-5,8-9H2/t18?,32-/m0/s1.
What are the key properties of (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one?
(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one has a molecular weight of 469.41 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one is sourced from PubChem (CID 138705356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).