2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

C18H18N2OS2 — CID 2410453

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H18N2OS2/c1-4-9-20-12(2)10-14(13(20)3)16(21)11-22-18-19-15-7-5-6-8-17(15)23-18/h4-8,10H,1,9,11H2,2-3H3
InChIKeyMAWCEAKXSZWIRR-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.88
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 2410453) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID2410453
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H18N2OS2/c1-4-9-20-12(2)10-14(13(20)3)16(21)11-22-18-19-15-7-5-6-8-17(15)23-18/h4-8,10H,1,9,11H2,2-3H3
InChIKeyMAWCEAKXSZWIRR-UHFFFAOYSA-N
XLogP4.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-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-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 2410453) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is MAWCEAKXSZWIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-4-9-20-12(2)10-14(13(20)3)16(21)11-22-18-19-15-7-5-6-8-17(15)23-18/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 342.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2410453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).