4-bromo-2-prop-2-enyl-1,3-thiazole

C6H6BrNS — CID 68969530

IUPAC4-bromo-2-prop-2-enyl-1,3-thiazole
SMILESC=CCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNS/c1-2-3-6-8-5(7)4-9-6/h2,4H,1,3H2
InChIKeySGEPTHPUZQHWQC-UHFFFAOYSA-N
MW204.09 g/mol
LogP2.63
Rot. Bonds2

About 4-bromo-2-prop-2-enyl-1,3-thiazole

4-bromo-2-prop-2-enyl-1,3-thiazole (PubChem CID 68969530) has the molecular formula C6H6BrNS and a molecular weight of 204.09 g/mol. Its IUPAC name is 4-bromo-2-prop-2-enyl-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-prop-2-enyl-1,3-thiazole
PubChem CID68969530
Molecular FormulaC6H6BrNS
Molecular Weight204.09 g/mol
Exact Mass202.94
IUPAC Name4-bromo-2-prop-2-enyl-1,3-thiazole
SMILESC=CCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNS/c1-2-3-6-8-5(7)4-9-6/h2,4H,1,3H2
InChIKeySGEPTHPUZQHWQC-UHFFFAOYSA-N
XLogP2.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-isopropyl-1,3-thiazole
CID 2763182
4-Bromo-2-(tert-butyl)thiazole
CID 45787741
4-Bromo-2-(2-fluoropropan-2-yl)-1,3-thiazole
CID 84789578
4-Bromo-2-(2-methylbut-3-en-2-yl)-1,3-thiazole
CID 11183861
4-Bromo-2-vinylthiazole
CID 18761608
4-Bromo-2-ethylthiazole
CID 18761614
4-Bromo-2-(1-fluoroethyl)-1,3-thiazole
CID 119085270
4-Bromo-2-isopropenyl-1,3-thiazole
CID 11229471
4-Bromo-2-propylthiazole
CID 45788114
4-Bromo-2-but-1-en-2-yl-1,3-thiazole
CID 126544157
2-Prop-2-enyl-1,3-thiazole-4-thiol
CID 175079584
4-Bromo-2-(ethyl-d5)-thiazole
CID 45787994

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-prop-2-enyl-1,3-thiazole?
The IUPAC name of 4-bromo-2-prop-2-enyl-1,3-thiazole (CID 68969530) is 4-bromo-2-prop-2-enyl-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-prop-2-enyl-1,3-thiazole?
The canonical SMILES for 4-bromo-2-prop-2-enyl-1,3-thiazole is C=CCc1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-prop-2-enyl-1,3-thiazole?
The InChIKey is SGEPTHPUZQHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNS/c1-2-3-6-8-5(7)4-9-6/h2,4H,1,3H2.
What are the key properties of 4-bromo-2-prop-2-enyl-1,3-thiazole?
4-bromo-2-prop-2-enyl-1,3-thiazole has a molecular weight of 204.09 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-enyl-1,3-thiazole is sourced from PubChem (CID 68969530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).