2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione

C20H10N4O5S — CID 23965363

IUPAC2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cn2c(-c3cccc([N+](=O)[O-])c3)csc2nc1=O
InChIInChI=1S/C20H10N4O5S/c25-17-15(23-18(26)13-6-1-2-7-14(13)19(23)27)9-22-16(10-30-20(22)21-17)11-4-3-5-12(8-11)24(28)29/h1-10H
InChIKeyLZAXLEUKHJAHHC-UHFFFAOYSA-N
MW418.39 g/mol
LogP3.13
Rot. Bonds3

About 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione

2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione (PubChem CID 23965363) has the molecular formula C20H10N4O5S and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione
PubChem CID23965363
Molecular FormulaC20H10N4O5S
Molecular Weight418.39 g/mol
Exact Mass418.04
IUPAC Name2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cn2c(-c3cccc([N+](=O)[O-])c3)csc2nc1=O
InChIInChI=1S/C20H10N4O5S/c25-17-15(23-18(26)13-6-1-2-7-14(13)19(23)27)9-22-16(10-30-20(22)21-17)11-4-3-5-12(8-11)24(28)29/h1-10H
InChIKeyLZAXLEUKHJAHHC-UHFFFAOYSA-N
XLogP3.13
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.13
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035378
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
[5-(3-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]methanamine
CID 82105489
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
6-(3-methoxyphenyl)-3-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198698
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
3-naphthalen-1-yl-5-(3-nitrophenyl)phenol
CID 10640969
2-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetohydrazide
CID 10041509

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione (CID 23965363) is 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cn2c(-c3cccc([N+](=O)[O-])c3)csc2nc1=O.
What is the InChIKey of 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione?
The InChIKey is LZAXLEUKHJAHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O5S/c25-17-15(23-18(26)13-6-1-2-7-14(13)19(23)27)9-22-16(10-30-20(22)21-17)11-4-3-5-12(8-11)24(28)29/h1-10H.
What are the key properties of 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione?
2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione has a molecular weight of 418.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 23965363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).