deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone

C4HBr2NOS — CID 42612653

IUPACdeuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone
SMILES[2H][13C](=O)[13c]1s[13c](Br)n[13c]1Br
InChIInChI=1S/C4HBr2NOS/c5-3-2(1-8)9-4(6)7-3/h1H/i1+1D,2+1,3+1,4+1
InChIKeyFDBMZERYWBZSQS-JGNYMDEQSA-N
MW275.91 g/mol
LogP2.48
Rot. Bonds1

About deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone

deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone (PubChem CID 42612653) has the molecular formula C4HBr2NOS and a molecular weight of 275.91 g/mol. Its IUPAC name is deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone.

Molecular Properties

Compound Namedeuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone
PubChem CID42612653
Molecular FormulaC4HBr2NOS
Molecular Weight275.91 g/mol
Exact Mass273.83
IUPAC Namedeuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone
SMILES[2H][13C](=O)[13c]1s[13c](Br)n[13c]1Br
InChIInChI=1S/C4HBr2NOS/c5-3-2(1-8)9-4(6)7-3/h1H/i1+1D,2+1,3+1,4+1
InChIKeyFDBMZERYWBZSQS-JGNYMDEQSA-N
XLogP2.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.91
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone?
The IUPAC name of deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone (CID 42612653) is deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone.
What is the SMILES notation for deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone?
The canonical SMILES for deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone is [2H][13C](=O)[13c]1s[13c](Br)n[13c]1Br.
What is the InChIKey of deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone?
The InChIKey is FDBMZERYWBZSQS-JGNYMDEQSA-N. The full InChI is InChI=1S/C4HBr2NOS/c5-3-2(1-8)9-4(6)7-3/h1H/i1+1D,2+1,3+1,4+1.
What are the key properties of deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone?
deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone has a molecular weight of 275.91 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-(2,4-dibromo-(2,4,5-13C3)1,3-thiazol-5-yl)(113C)methanone is sourced from PubChem (CID 42612653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).