2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne

C23H17BrN2S2 — CID 159066334

IUPAC2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne
SMILESBrc1cccc(-c2nccs2)c1.C#CC.C#Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C11H7NS.C9H6BrNS.C3H4/c1-2-9-4-3-5-10(8-9)11-12-6-7-13-11;10-8-3-1-2-7(6-8)9-11-4-5-12-9;1-3-2/h1,3-8H;1-6H;1H,2H3
InChIKeyJZCDDIJNDDKKGC-UHFFFAOYSA-N
MW465.44 g/mol
LogP7.00
Rot. Bonds2

About 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne

2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne (PubChem CID 159066334) has the molecular formula C23H17BrN2S2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne.

Molecular Properties

Compound Name2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne
PubChem CID159066334
Molecular FormulaC23H17BrN2S2
Molecular Weight465.44 g/mol
Exact Mass464.00
IUPAC Name2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne
SMILESBrc1cccc(-c2nccs2)c1.C#CC.C#Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C11H7NS.C9H6BrNS.C3H4/c1-2-9-4-3-5-10(8-9)11-12-6-7-13-11;10-8-3-1-2-7(6-8)9-11-4-5-12-9;1-3-2/h1,3-8H;1-6H;1H,2H3
InChIKeyJZCDDIJNDDKKGC-UHFFFAOYSA-N
XLogP7.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne?
The IUPAC name of 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne (CID 159066334) is 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne.
What is the SMILES notation for 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne?
The canonical SMILES for 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne is Brc1cccc(-c2nccs2)c1.C#CC.C#Cc1cccc(-c2nccs2)c1.
What is the InChIKey of 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne?
The InChIKey is JZCDDIJNDDKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NS.C9H6BrNS.C3H4/c1-2-9-4-3-5-10(8-9)11-12-6-7-13-11;10-8-3-1-2-7(6-8)9-11-4-5-12-9;1-3-2/h1,3-8H;1-6H;1H,2H3.
What are the key properties of 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne?
2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne has a molecular weight of 465.44 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne is sourced from PubChem (CID 159066334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).