3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one

C12H13N5O2S — CID 135997256

IUPAC3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one
SMILES[C-]#[N+]c1c(C)nsc1/N=N/c1c(C(C)(C)C)[nH]oc1=O
InChIInChI=1S/C12H13N5O2S/c1-6-7(13-5)10(20-17-6)15-14-8-9(12(2,3)4)16-19-11(8)18/h16H,1-4H3/b15-14+
InChIKeyROHDINBQMIUEDM-CCEZHUSRSA-N
MW291.34 g/mol
LogP4.00
Rot. Bonds2

About 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one

3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one (PubChem CID 135997256) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one
PubChem CID135997256
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one
SMILES[C-]#[N+]c1c(C)nsc1/N=N/c1c(C(C)(C)C)[nH]oc1=O
InChIInChI=1S/C12H13N5O2S/c1-6-7(13-5)10(20-17-6)15-14-8-9(12(2,3)4)16-19-11(8)18/h16H,1-4H3/b15-14+
InChIKeyROHDINBQMIUEDM-CCEZHUSRSA-N
XLogP4.00
TPSA87.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one (CID 135997256) is 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one is [C-]#[N+]c1c(C)nsc1/N=N/c1c(C(C)(C)C)[nH]oc1=O.
What is the InChIKey of 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one?
The InChIKey is ROHDINBQMIUEDM-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-6-7(13-5)10(20-17-6)15-14-8-9(12(2,3)4)16-19-11(8)18/h16H,1-4H3/b15-14+.
What are the key properties of 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one?
3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one has a molecular weight of 291.34 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 135997256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).