2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole

C16H14N4O2S2 — CID 7207555

IUPAC2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
SMILESCc1nc(C)c(-c2ccc(SCc3ccc([N+](=O)[O-])cc3)nn2)s1
InChIInChI=1S/C16H14N4O2S2/c1-10-16(24-11(2)17-10)14-7-8-15(19-18-14)23-9-12-3-5-13(6-4-12)20(21)22/h3-8H,9H2,1-2H3
InChIKeyGLWCSXJXXOIQRV-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.42
Rot. Bonds5

About 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole

2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole (PubChem CID 7207555) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
PubChem CID7207555
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
SMILESCc1nc(C)c(-c2ccc(SCc3ccc([N+](=O)[O-])cc3)nn2)s1
InChIInChI=1S/C16H14N4O2S2/c1-10-16(24-11(2)17-10)14-7-8-15(19-18-14)23-9-12-3-5-13(6-4-12)20(21)22/h3-8H,9H2,1-2H3
InChIKeyGLWCSXJXXOIQRV-UHFFFAOYSA-N
XLogP4.42
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
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 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole (CID 7207555) is 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole is Cc1nc(C)c(-c2ccc(SCc3ccc([N+](=O)[O-])cc3)nn2)s1.
What is the InChIKey of 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The InChIKey is GLWCSXJXXOIQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-10-16(24-11(2)17-10)14-7-8-15(19-18-14)23-9-12-3-5-13(6-4-12)20(21)22/h3-8H,9H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole has a molecular weight of 358.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[6-[(4-nitrophenyl)methylsulfanyl]pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 7207555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).