3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one

C8H7ClN4O3S — CID 67739487

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one
SMILESO=C1CNC(=C[N+](=O)[O-])N1Cc1cnc(Cl)s1
InChIInChI=1S/C8H7ClN4O3S/c9-8-11-1-5(17-8)3-12-6(4-13(15)16)10-2-7(12)14/h1,4,10H,2-3H2
InChIKeyYLQPPAQARZKGMS-UHFFFAOYSA-N
MW274.69 g/mol
LogP0.80
Rot. Bonds3

About 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one (PubChem CID 67739487) has the molecular formula C8H7ClN4O3S and a molecular weight of 274.69 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one
PubChem CID67739487
Molecular FormulaC8H7ClN4O3S
Molecular Weight274.69 g/mol
Exact Mass273.99
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one
SMILESO=C1CNC(=C[N+](=O)[O-])N1Cc1cnc(Cl)s1
InChIInChI=1S/C8H7ClN4O3S/c9-8-11-1-5(17-8)3-12-6(4-13(15)16)10-2-7(12)14/h1,4,10H,2-3H2
InChIKeyYLQPPAQARZKGMS-UHFFFAOYSA-N
XLogP0.80
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 50.80
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 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one (CID 67739487) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one is O=C1CNC(=C[N+](=O)[O-])N1Cc1cnc(Cl)s1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one?
The InChIKey is YLQPPAQARZKGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O3S/c9-8-11-1-5(17-8)3-12-6(4-13(15)16)10-2-7(12)14/h1,4,10H,2-3H2.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one?
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one has a molecular weight of 274.69 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one is sourced from PubChem (CID 67739487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).