7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine

C12H8N4O2S — CID 23158990

IUPAC7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCc1ncnc2sc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C12H8N4O2S/c1-7-10-12(14-6-13-7)19-11(15-10)8-3-2-4-9(5-8)16(17)18/h2-6H,1H3
InChIKeyYUFHQFIDERJTLA-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.97
Rot. Bonds2

About 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine

7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 23158990) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine
PubChem CID23158990
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCc1ncnc2sc(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C12H8N4O2S/c1-7-10-12(14-6-13-7)19-11(15-10)8-3-2-4-9(5-8)16(17)18/h2-6H,1H3
InChIKeyYUFHQFIDERJTLA-UHFFFAOYSA-N
XLogP2.97
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
CID 88596231
6-methyl-4-(3-nitrophenyl)thieno[2,3-d]pyrimidin-5-amine
CID 59647247
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 55102490
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
CID 50998940
5-methyl-4-(3-nitrophenyl)pyrimidin-2-amine
CID 10331419

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine (CID 23158990) is 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine is Cc1ncnc2sc(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is YUFHQFIDERJTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c1-7-10-12(14-6-13-7)19-11(15-10)8-3-2-4-9(5-8)16(17)18/h2-6H,1H3.
What are the key properties of 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine?
7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 272.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 23158990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).