5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one

C12H13BrN4O3S — CID 79762376

IUPAC5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one
SMILESCCCNc1ncc(Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1
InChIInChI=1S/C12H13BrN4O3S/c1-2-3-14-12-15-5-9(21-12)7-16-6-8(13)4-10(11(16)18)17(19)20/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyDYDDNNIZEJYTRK-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.85
Rot. Bonds6

About 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one

5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one (PubChem CID 79762376) has the molecular formula C12H13BrN4O3S and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one
PubChem CID79762376
Molecular FormulaC12H13BrN4O3S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Name5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one
SMILESCCCNc1ncc(Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1
InChIInChI=1S/C12H13BrN4O3S/c1-2-3-14-12-15-5-9(21-12)7-16-6-8(13)4-10(11(16)18)17(19)20/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyDYDDNNIZEJYTRK-UHFFFAOYSA-N
XLogP2.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.85
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 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The IUPAC name of 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one (CID 79762376) is 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The canonical SMILES for 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one is CCCNc1ncc(Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1.
What is the InChIKey of 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The InChIKey is DYDDNNIZEJYTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3S/c1-2-3-14-12-15-5-9(21-12)7-16-6-8(13)4-10(11(16)18)17(19)20/h4-6H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one has a molecular weight of 373.23 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridin-2-one is sourced from PubChem (CID 79762376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).