3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C11H7N5O4S2 — CID 3597790

IUPAC3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2ncc(C(=O)Nc3ncc([N+](=O)[O-])s3)c(=O)n12
InChIInChI=1S/C11H7N5O4S2/c1-5-4-21-11-13-2-6(9(18)15(5)11)8(17)14-10-12-3-7(22-10)16(19)20/h2-4H,1H3,(H,12,14,17)
InChIKeyPBUSDXJSTWCFAG-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.68
Rot. Bonds3

About 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 3597790) has the molecular formula C11H7N5O4S2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID3597790
Molecular FormulaC11H7N5O4S2
Molecular Weight337.34 g/mol
Exact Mass336.99
IUPAC Name3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2ncc(C(=O)Nc3ncc([N+](=O)[O-])s3)c(=O)n12
InChIInChI=1S/C11H7N5O4S2/c1-5-4-21-11-13-2-6(9(18)15(5)11)8(17)14-10-12-3-7(22-10)16(19)20/h2-4H,1H3,(H,12,14,17)
InChIKeyPBUSDXJSTWCFAG-UHFFFAOYSA-N
XLogP1.68
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-methyl-N-(4-methylpyrimidin-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5006851
5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 45086935
N-(4-carbamoylphenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3586698
3-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3442036
N-ethoxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126469598
N-cyclopropyl-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248321
2-hydroxy-5-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 11587226
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
CID 4134616
2,4-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)-1,3-oxazole-5-carboxamide
CID 7113449
2,4-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107951779
2,3-difluoro-N-(5-nitro-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 105380941

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 3597790) is 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1csc2ncc(C(=O)Nc3ncc([N+](=O)[O-])s3)c(=O)n12.
What is the InChIKey of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PBUSDXJSTWCFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4S2/c1-5-4-21-11-13-2-6(9(18)15(5)11)8(17)14-10-12-3-7(22-10)16(19)20/h2-4H,1H3,(H,12,14,17).
What are the key properties of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3597790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).