4-bromo-2-(isocyanomethyl)-1,3-thiazole

C5H3BrN2S — CID 153419880

IUPAC4-bromo-2-(isocyanomethyl)-1,3-thiazole
SMILES[C-]#[N+]Cc1nc(Br)cs1
InChIInChI=1S/C5H3BrN2S/c1-7-2-5-8-4(6)3-9-5/h3H,2H2
InChIKeyCYFUHZGJOHLRIQ-UHFFFAOYSA-N
MW203.06 g/mol
LogP2.32
Rot. Bonds1

About 4-bromo-2-(isocyanomethyl)-1,3-thiazole

4-bromo-2-(isocyanomethyl)-1,3-thiazole (PubChem CID 153419880) has the molecular formula C5H3BrN2S and a molecular weight of 203.06 g/mol. Its IUPAC name is 4-bromo-2-(isocyanomethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(isocyanomethyl)-1,3-thiazole
PubChem CID153419880
Molecular FormulaC5H3BrN2S
Molecular Weight203.06 g/mol
Exact Mass201.92
IUPAC Name4-bromo-2-(isocyanomethyl)-1,3-thiazole
SMILES[C-]#[N+]Cc1nc(Br)cs1
InChIInChI=1S/C5H3BrN2S/c1-7-2-5-8-4(6)3-9-5/h3H,2H2
InChIKeyCYFUHZGJOHLRIQ-UHFFFAOYSA-N
XLogP2.32
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.06
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-2-(isocyanomethyl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(isocyanomethyl)-1,3-thiazole (CID 153419880) is 4-bromo-2-(isocyanomethyl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(isocyanomethyl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(isocyanomethyl)-1,3-thiazole is [C-]#[N+]Cc1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(isocyanomethyl)-1,3-thiazole?
The InChIKey is CYFUHZGJOHLRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2S/c1-7-2-5-8-4(6)3-9-5/h3H,2H2.
What are the key properties of 4-bromo-2-(isocyanomethyl)-1,3-thiazole?
4-bromo-2-(isocyanomethyl)-1,3-thiazole has a molecular weight of 203.06 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(isocyanomethyl)-1,3-thiazole is sourced from PubChem (CID 153419880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).