2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

C17H18N2OS2 — CID 7756761

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIInChI=1S/C17H18N2OS2/c1-4-19-11(2)9-13(12(19)3)15(20)10-21-17-18-14-7-5-6-8-16(14)22-17/h5-9H,4,10H2,1-3H3
InChIKeyOGCIKXDOJCMGCI-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.71
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 7756761) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID7756761
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIInChI=1S/C17H18N2OS2/c1-4-19-11(2)9-13(12(19)3)15(20)10-21-17-18-14-7-5-6-8-16(14)22-17/h5-9H,4,10H2,1-3H3
InChIKeyOGCIKXDOJCMGCI-UHFFFAOYSA-N
XLogP4.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-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-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 7756761) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is OGCIKXDOJCMGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-4-19-11(2)9-13(12(19)3)15(20)10-21-17-18-14-7-5-6-8-16(14)22-17/h5-9H,4,10H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 330.48 g/mol, XLogP of 4.71, 5 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-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 7756761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).