1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one

C9H8N4O3S — CID 79774260

IUPAC1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one
SMILESNc1ncc(Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C9H8N4O3S/c10-9-11-3-7(17-9)5-12-4-6(13(15)16)1-2-8(12)14/h1-4H,5H2,(H2,10,11)
InChIKeyBMEWBLCDHBKWDG-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.84
Rot. Bonds3

About 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one

1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one (PubChem CID 79774260) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one
PubChem CID79774260
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one
SMILESNc1ncc(Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C9H8N4O3S/c10-9-11-3-7(17-9)5-12-4-6(13(15)16)1-2-8(12)14/h1-4H,5H2,(H2,10,11)
InChIKeyBMEWBLCDHBKWDG-UHFFFAOYSA-N
XLogP0.84
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one (CID 79774260) is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one is Nc1ncc(Cn2cc([N+](=O)[O-])ccc2=O)s1.
What is the InChIKey of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one?
The InChIKey is BMEWBLCDHBKWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c10-9-11-3-7(17-9)5-12-4-6(13(15)16)1-2-8(12)14/h1-4H,5H2,(H2,10,11).
What are the key properties of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one?
1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one has a molecular weight of 252.25 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 79774260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).