2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione

C11H10N6O4S2 — CID 54154075

IUPAC2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
SMILESCCCn1c(Sc2ncc([N+](=O)[O-])s2)nc2c(=O)[nH][nH]c(=O)c21
InChIInChI=1S/C11H10N6O4S2/c1-2-3-16-7-6(8(18)14-15-9(7)19)13-10(16)23-11-12-4-5(22-11)17(20)21/h4H,2-3H2,1H3,(H,14,18)(H,15,19)
InChIKeyOJUOZQXNSUGHKZ-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.34
Rot. Bonds5

About 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione

2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 54154075) has the molecular formula C11H10N6O4S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
PubChem CID54154075
Molecular FormulaC11H10N6O4S2
Molecular Weight354.37 g/mol
Exact Mass354.02
IUPAC Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
SMILESCCCn1c(Sc2ncc([N+](=O)[O-])s2)nc2c(=O)[nH][nH]c(=O)c21
InChIInChI=1S/C11H10N6O4S2/c1-2-3-16-7-6(8(18)14-15-9(7)19)13-10(16)23-11-12-4-5(22-11)17(20)21/h4H,2-3H2,1H3,(H,14,18)(H,15,19)
InChIKeyOJUOZQXNSUGHKZ-UHFFFAOYSA-N
XLogP1.34
TPSA139.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione (CID 54154075) is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione is CCCn1c(Sc2ncc([N+](=O)[O-])s2)nc2c(=O)[nH][nH]c(=O)c21.
What is the InChIKey of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is OJUOZQXNSUGHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O4S2/c1-2-3-16-7-6(8(18)14-15-9(7)19)13-10(16)23-11-12-4-5(22-11)17(20)21/h4H,2-3H2,1H3,(H,14,18)(H,15,19).
What are the key properties of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 354.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 54154075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).