1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

C9H5Br2NOS3 — CID 61219323

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)c1cc(Br)sc1Br
InChIInChI=1S/C9H5Br2NOS3/c10-7-3-5(8(11)16-7)6(13)4-15-9-12-1-2-14-9/h1-3H,4H2
InChIKeyMCPYMWIHBWUTMM-UHFFFAOYSA-N
MW399.15 g/mol
LogP4.70
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 61219323) has the molecular formula C9H5Br2NOS3 and a molecular weight of 399.15 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID61219323
Molecular FormulaC9H5Br2NOS3
Molecular Weight399.15 g/mol
Exact Mass396.79
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)c1cc(Br)sc1Br
InChIInChI=1S/C9H5Br2NOS3/c10-7-3-5(8(11)16-7)6(13)4-15-9-12-1-2-14-9/h1-3H,4H2
InChIKeyMCPYMWIHBWUTMM-UHFFFAOYSA-N
XLogP4.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (CID 61219323) is 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is O=C(CSc1nccs1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is MCPYMWIHBWUTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NOS3/c10-7-3-5(8(11)16-7)6(13)4-15-9-12-1-2-14-9/h1-3H,4H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone has a molecular weight of 399.15 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 61219323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).