7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H9N3O3S2 — CID 2473167

IUPAC7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2ccc([N+](=O)[O-])cc2)nc2sccn12
InChIInChI=1S/C13H9N3O3S2/c17-12-7-9(14-13-15(12)5-6-20-13)8-21-11-3-1-10(2-4-11)16(18)19/h1-7H,8H2
InChIKeyTVXNFZJYMMOEAL-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.96
Rot. Bonds4

About 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2473167) has the molecular formula C13H9N3O3S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2473167
Molecular FormulaC13H9N3O3S2
Molecular Weight319.37 g/mol
Exact Mass319.01
IUPAC Name7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2ccc([N+](=O)[O-])cc2)nc2sccn12
InChIInChI=1S/C13H9N3O3S2/c17-12-7-9(14-13-15(12)5-6-20-13)8-21-11-3-1-10(2-4-11)16(18)19/h1-7H,8H2
InChIKeyTVXNFZJYMMOEAL-UHFFFAOYSA-N
XLogP2.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.96
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-[(4-nitrophenyl)sulfanylmethyl]-[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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2473167) is 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSc2ccc([N+](=O)[O-])cc2)nc2sccn12.
What is the InChIKey of 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TVXNFZJYMMOEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2/c17-12-7-9(14-13-15(12)5-6-20-13)8-21-11-3-1-10(2-4-11)16(18)19/h1-7H,8H2.
What are the key properties of 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 319.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2473167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).