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

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Related Compounds

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40682656
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2108235
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
CID 2117320
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2082264
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 63407913
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913198
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2458488
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 4810957

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).