5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one

C10H7N3OS — CID 20741899

IUPAC5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one
SMILES[C-]#[N+]c1cnccc1-c1sc(=O)[nH]c1C
InChIInChI=1S/C10H7N3OS/c1-6-9(15-10(14)13-6)7-3-4-12-5-8(7)11-2/h3-5H,1H3,(H,13,14)
InChIKeyQPCVOCXQVOPULE-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.36
Rot. Bonds1

About 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one

5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one (PubChem CID 20741899) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one
PubChem CID20741899
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one
SMILES[C-]#[N+]c1cnccc1-c1sc(=O)[nH]c1C
InChIInChI=1S/C10H7N3OS/c1-6-9(15-10(14)13-6)7-3-4-12-5-8(7)11-2/h3-5H,1H3,(H,13,14)
InChIKeyQPCVOCXQVOPULE-UHFFFAOYSA-N
XLogP2.36
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one?
The IUPAC name of 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one (CID 20741899) is 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one is [C-]#[N+]c1cnccc1-c1sc(=O)[nH]c1C.
What is the InChIKey of 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one?
The InChIKey is QPCVOCXQVOPULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c1-6-9(15-10(14)13-6)7-3-4-12-5-8(7)11-2/h3-5H,1H3,(H,13,14).
What are the key properties of 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one?
5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one has a molecular weight of 217.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyano-4-pyridinyl)-4-methyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 20741899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).