2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

C18H18N2O2S — CID 2620950

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C1CC1
InChIInChI=1S/C18H18N2O2S/c1-11-9-14(12(2)20(11)13-7-8-13)16(21)10-23-18-19-15-5-3-4-6-17(15)22-18/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyPOKLZMQOHOBZQR-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.56
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 2620950) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID2620950
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C1CC1
InChIInChI=1S/C18H18N2O2S/c1-11-9-14(12(2)20(11)13-7-8-13)16(21)10-23-18-19-15-5-3-4-6-17(15)22-18/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyPOKLZMQOHOBZQR-UHFFFAOYSA-N
XLogP4.56
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 2620950) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C1CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is POKLZMQOHOBZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-9-14(12(2)20(11)13-7-8-13)16(21)10-23-18-19-15-5-3-4-6-17(15)22-18/h3-6,9,13H,7-8,10H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 326.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2620950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).