(5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone

C8H5BrN2OS — CID 164661819

IUPAC(5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)c1ncsc1Br
InChIInChI=1S/C8H5BrN2OS/c9-8-6(11-4-13-8)7(12)5-2-1-3-10-5/h1-4,10H
InChIKeyRNAVWYLOHJQELI-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.46
Rot. Bonds2

About (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone

(5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone (PubChem CID 164661819) has the molecular formula C8H5BrN2OS and a molecular weight of 257.11 g/mol. Its IUPAC name is (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone
PubChem CID164661819
Molecular FormulaC8H5BrN2OS
Molecular Weight257.11 g/mol
Exact Mass255.93
IUPAC Name(5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)c1ncsc1Br
InChIInChI=1S/C8H5BrN2OS/c9-8-6(11-4-13-8)7(12)5-2-1-3-10-5/h1-4,10H
InChIKeyRNAVWYLOHJQELI-UHFFFAOYSA-N
XLogP2.46
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone?
The IUPAC name of (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone (CID 164661819) is (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)c1ncsc1Br.
What is the InChIKey of (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone?
The InChIKey is RNAVWYLOHJQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS/c9-8-6(11-4-13-8)7(12)5-2-1-3-10-5/h1-4,10H.
What are the key properties of (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone?
(5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone has a molecular weight of 257.11 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 164661819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).