2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine

C17H11FN4O4S — CID 67213121

IUPAC2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C17H11FN4O4S/c18-11-2-1-3-12(7-11)26-15-5-4-10(6-14(15)22(24)25)16-20-13-8-19-9-21(23)17(13)27-16/h1-9,17,23H
InChIKeyWVTPGJOPIAKAPN-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.92
Rot. Bonds4

About 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine

2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 67213121) has the molecular formula C17H11FN4O4S and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine
PubChem CID67213121
Molecular FormulaC17H11FN4O4S
Molecular Weight386.36 g/mol
Exact Mass386.05
IUPAC Name2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C17H11FN4O4S/c18-11-2-1-3-12(7-11)26-15-5-4-10(6-14(15)22(24)25)16-20-13-8-19-9-21(23)17(13)27-16/h1-9,17,23H
InChIKeyWVTPGJOPIAKAPN-UHFFFAOYSA-N
XLogP3.92
TPSA100.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.92
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 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine (CID 67213121) is 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine is O=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1cccc(F)c1.
What is the InChIKey of 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is WVTPGJOPIAKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O4S/c18-11-2-1-3-12(7-11)26-15-5-4-10(6-14(15)22(24)25)16-20-13-8-19-9-21(23)17(13)27-16/h1-9,17,23H.
What are the key properties of 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 386.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenoxy)-3-nitrophenyl]-4-hydroxy-3aH-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 67213121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).