2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole

C9H12N4O2S — CID 14009844

IUPAC2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ncc(CN2CCN/C2=C\[N+](=O)[O-])s1
InChIInChI=1S/C9H12N4O2S/c1-7-11-4-8(16-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+
InChIKeyPMJVPSDDURPMHB-RMKNXTFCSA-N
MW240.29 g/mol
LogP0.93
Rot. Bonds3

About 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole

2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 14009844) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
PubChem CID14009844
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ncc(CN2CCN/C2=C\[N+](=O)[O-])s1
InChIInChI=1S/C9H12N4O2S/c1-7-11-4-8(16-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+
InChIKeyPMJVPSDDURPMHB-RMKNXTFCSA-N
XLogP0.93
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole (CID 14009844) is 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole is Cc1ncc(CN2CCN/C2=C\[N+](=O)[O-])s1.
What is the InChIKey of 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is PMJVPSDDURPMHB-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-7-11-4-8(16-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+.
What are the key properties of 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 240.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 14009844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).