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

C17H12N4O4S — CID 67212971

IUPAC4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1ccccc1
InChIInChI=1S/C17H12N4O4S/c22-20-10-18-9-13-17(20)26-16(19-13)11-6-7-15(14(8-11)21(23)24)25-12-4-2-1-3-5-12/h1-10,17,22H
InChIKeyVFLZEAQHRUVWMP-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.78
Rot. Bonds4

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

4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 67212971) has the molecular formula C17H12N4O4S and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine
PubChem CID67212971
Molecular FormulaC17H12N4O4S
Molecular Weight368.37 g/mol
Exact Mass368.06
IUPAC Name4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1ccccc1
InChIInChI=1S/C17H12N4O4S/c22-20-10-18-9-13-17(20)26-16(19-13)11-6-7-15(14(8-11)21(23)24)25-12-4-2-1-3-5-12/h1-10,17,22H
InChIKeyVFLZEAQHRUVWMP-UHFFFAOYSA-N
XLogP3.78
TPSA100.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.78
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-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine (CID 67212971) is 4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine is O=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1ccccc1.
What is the InChIKey of 4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is VFLZEAQHRUVWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S/c22-20-10-18-9-13-17(20)26-16(19-13)11-6-7-15(14(8-11)21(23)24)25-12-4-2-1-3-5-12/h1-10,17,22H.
What are the key properties of 4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine?
4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 368.37 g/mol, XLogP of 3.78, 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-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 67212971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).