7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H11N3O5S — CID 7473319

IUPAC7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OCc2cc(=O)n3ccsc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5S/c1-21-10-2-3-12(11(7-10)17(19)20)22-8-9-6-13(18)16-4-5-23-14(16)15-9/h2-7H,8H2,1H3
InChIKeyBXIZTCLWUXFISD-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.25
Rot. Bonds5

About 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 7473319) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID7473319
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OCc2cc(=O)n3ccsc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5S/c1-21-10-2-3-12(11(7-10)17(19)20)22-8-9-6-13(18)16-4-5-23-14(16)15-9/h2-7H,8H2,1H3
InChIKeyBXIZTCLWUXFISD-UHFFFAOYSA-N
XLogP2.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
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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Related Compounds

7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2500347
7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028416
7-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7817594
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dimethoxybenzoate
CID 2659412
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
methyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
CID 7764019
(2,4-dimethoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 2657671
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 3929183
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361738
7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458009
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine
CID 104809840

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 7473319) is 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(OCc2cc(=O)n3ccsc3n2)c([N+](=O)[O-])c1.
What is the InChIKey of 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BXIZTCLWUXFISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c1-21-10-2-3-12(11(7-10)17(19)20)22-8-9-6-13(18)16-4-5-23-14(16)15-9/h2-7H,8H2,1H3.
What are the key properties of 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 333.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 7473319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).