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

C12H14N2OS2 — CID 61220278

IUPAC2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nccs2)c(C)n1C
InChIInChI=1S/C12H14N2OS2/c1-8-6-10(9(2)14(8)3)11(15)7-17-12-13-4-5-16-12/h4-6H,7H2,1-3H3
InChIKeySCZXBHUZZXYPOB-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.07
Rot. Bonds4

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

2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 61220278) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID61220278
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nccs2)c(C)n1C
InChIInChI=1S/C12H14N2OS2/c1-8-6-10(9(2)14(8)3)11(15)7-17-12-13-4-5-16-12/h4-6H,7H2,1-3H3
InChIKeySCZXBHUZZXYPOB-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.07
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 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 61220278) is 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nccs2)c(C)n1C.
What is the InChIKey of 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is SCZXBHUZZXYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-8-6-10(9(2)14(8)3)11(15)7-17-12-13-4-5-16-12/h4-6H,7H2,1-3H3.
What are the key properties of 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 266.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 61220278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).