2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H20N2O3S — CID 2620910

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H20N2O3S/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-24-18-19-15-6-4-5-7-17(15)23-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyFCBWPQHYLVRAAJ-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.87
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2620910) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2620910
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H20N2O3S/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-24-18-19-15-6-4-5-7-17(15)23-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyFCBWPQHYLVRAAJ-UHFFFAOYSA-N
XLogP3.87
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
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CID 44626999
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949386
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzoxazole
CID 24949534
2-[[6-[4-(2-Methoxyphenyl)-1-piperazinyl]hexyl]thio]benzoxazole
CID 24949535
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethan-1-one
CID 774032
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3653012
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
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1-[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 752302
Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate
CID 977836
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2620910) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FCBWPQHYLVRAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-24-18-19-15-6-4-5-7-17(15)23-18/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 344.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2620910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).