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

C18H18N2O2S — CID 2620914

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H18N2O2S/c1-4-9-20-12(2)10-14(13(20)3)16(21)11-23-18-19-15-7-5-6-8-17(15)22-18/h4-8,10H,1,9,11H2,2-3H3
InChIKeyVDZYKTVXIQGYID-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.41
Rot. Bonds6

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

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 2620914) 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-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID2620914
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H18N2O2S/c1-4-9-20-12(2)10-14(13(20)3)16(21)11-23-18-19-15-7-5-6-8-17(15)22-18/h4-8,10H,1,9,11H2,2-3H3
InChIKeyVDZYKTVXIQGYID-UHFFFAOYSA-N
XLogP4.41
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 539510
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CID 44626999
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
C3-oxacyanine cation
CID 5474841
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)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 666816
1-[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 752302
Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate
CID 977836

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 2620914) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is VDZYKTVXIQGYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-4-9-20-12(2)10-14(13(20)3)16(21)11-23-18-19-15-7-5-6-8-17(15)22-18/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 326.42 g/mol, XLogP of 4.41, 6 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-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2620914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).