7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H9N3O4S — CID 2500347

IUPAC7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(COc2ccccc2[N+](=O)[O-])nc2sccn12
InChIInChI=1S/C13H9N3O4S/c17-12-7-9(14-13-15(12)5-6-21-13)8-20-11-4-2-1-3-10(11)16(18)19/h1-7H,8H2
InChIKeyXFIILTSDKHZFNI-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.24
Rot. Bonds4

About 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2500347) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2500347
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(COc2ccccc2[N+](=O)[O-])nc2sccn12
InChIInChI=1S/C13H9N3O4S/c17-12-7-9(14-13-15(12)5-6-21-13)8-20-11-4-2-1-3-10(11)16(18)19/h1-7H,8H2
InChIKeyXFIILTSDKHZFNI-UHFFFAOYSA-N
XLogP2.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7473319
7-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7817594
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzonitrile
CID 2659540
7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028416
methyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
CID 7764019
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
7-[[2-(morpholine-4-carbonyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42932619
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361738
7-[[3-(aminomethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 106485005
7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46643714
N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
CID 112810361
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3524326

Frequently Asked Questions

What is the IUPAC name of 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2500347) is 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(COc2ccccc2[N+](=O)[O-])nc2sccn12.
What is the InChIKey of 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XFIILTSDKHZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c17-12-7-9(14-13-15(12)5-6-21-13)8-20-11-4-2-1-3-10(11)16(18)19/h1-7H,8H2.
What are the key properties of 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 303.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2500347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).