(3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol

C19H16F6N2O4S — CID 126693732

IUPAC(3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol
SMILESN[C@@H]1CS(=O)(=O)C[C@H](N2c3ccc(C(F)(F)F)cc3Oc3cc(C(F)(F)F)ccc32)[C@H]1O
InChIInChI=1S/C19H16F6N2O4S/c20-18(21,22)9-1-3-12-15(5-9)31-16-6-10(19(23,24)25)2-4-13(16)27(12)14-8-32(29,30)7-11(26)17(14)28/h1-6,11,14,17,28H,7-8,26H2/t11-,14+,17+/m1/s1
InChIKeyCJJIWXLDTYQKFZ-WHCBVINPSA-N
MW482.40 g/mol
LogP3.45
Rot. Bonds1

About (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol (PubChem CID 126693732) has the molecular formula C19H16F6N2O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol
PubChem CID126693732
Molecular FormulaC19H16F6N2O4S
Molecular Weight482.40 g/mol
Exact Mass482.07
IUPAC Name(3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol
SMILESN[C@@H]1CS(=O)(=O)C[C@H](N2c3ccc(C(F)(F)F)cc3Oc3cc(C(F)(F)F)ccc32)[C@H]1O
InChIInChI=1S/C19H16F6N2O4S/c20-18(21,22)9-1-3-12-15(5-9)31-16-6-10(19(23,24)25)2-4-13(16)27(12)14-8-32(29,30)7-11(26)17(14)28/h1-6,11,14,17,28H,7-8,26H2/t11-,14+,17+/m1/s1
InChIKeyCJJIWXLDTYQKFZ-WHCBVINPSA-N
XLogP3.45
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol (CID 126693732) is (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol is N[C@@H]1CS(=O)(=O)C[C@H](N2c3ccc(C(F)(F)F)cc3Oc3cc(C(F)(F)F)ccc32)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol?
The InChIKey is CJJIWXLDTYQKFZ-WHCBVINPSA-N. The full InChI is InChI=1S/C19H16F6N2O4S/c20-18(21,22)9-1-3-12-15(5-9)31-16-6-10(19(23,24)25)2-4-13(16)27(12)14-8-32(29,30)7-11(26)17(14)28/h1-6,11,14,17,28H,7-8,26H2/t11-,14+,17+/m1/s1.
What are the key properties of (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol has a molecular weight of 482.40 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 126693732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).