4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine

C18H11F3N4O4S — CID 67212986

IUPAC4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N4O4S/c19-18(20,21)11-2-4-12(5-3-11)29-15-6-1-10(7-14(15)25(27)28)16-23-13-8-22-9-24(26)17(13)30-16/h1-9,17,26H
InChIKeyIJLBMSZCLKLKKM-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.80
Rot. Bonds4

About 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine

4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 67212986) has the molecular formula C18H11F3N4O4S and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine
PubChem CID67212986
Molecular FormulaC18H11F3N4O4S
Molecular Weight436.37 g/mol
Exact Mass436.05
IUPAC Name4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N4O4S/c19-18(20,21)11-2-4-12(5-3-11)29-15-6-1-10(7-14(15)25(27)28)16-23-13-8-22-9-24(26)17(13)30-16/h1-9,17,26H
InChIKeyIJLBMSZCLKLKKM-UHFFFAOYSA-N
XLogP4.80
TPSA100.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine (CID 67212986) is 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine is O=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is IJLBMSZCLKLKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O4S/c19-18(20,21)11-2-4-12(5-3-11)29-15-6-1-10(7-14(15)25(27)28)16-23-13-8-22-9-24(26)17(13)30-16/h1-9,17,26H.
What are the key properties of 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 436.37 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3aH-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 67212986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).