ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole

C16H20N2OS2 — CID 162745422

IUPACethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole
SMILESC=CS.CCc1cnco1.CCc1nc2ccccc2s1
InChIInChI=1S/C9H9NS.C5H7NO.C2H4S/c1-2-9-10-7-5-3-4-6-8(7)11-9;1-2-5-3-6-4-7-5;1-2-3/h3-6H,2H2,1H3;3-4H,2H2,1H3;2-3H,1H2
InChIKeyQGFOLUITVLAPPX-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.16
Rot. Bonds2

About ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole

ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole (PubChem CID 162745422) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole.

Molecular Properties

Compound Nameethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole
PubChem CID162745422
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Nameethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole
SMILESC=CS.CCc1cnco1.CCc1nc2ccccc2s1
InChIInChI=1S/C9H9NS.C5H7NO.C2H4S/c1-2-9-10-7-5-3-4-6-8(7)11-9;1-2-5-3-6-4-7-5;1-2-3/h3-6H,2H2,1H3;3-4H,2H2,1H3;2-3H,1H2
InChIKeyQGFOLUITVLAPPX-UHFFFAOYSA-N
XLogP5.16
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
CID 75373795
(NE)-N-[1,3-benzothiazol-2-yl(1,3-oxazol-5-yl)methylidene]hydroxylamine
CID 166631237
2-(2-Oxazolyl)-benzothiazole
CID 57170013
5-Cyclopropyl-2-[(5-fluoro-1,3-benzothiazol-2-yl)sulfonylmethyl]-1,3-oxazole
CID 167815649
(1,3-benzothiazol-2-yl)[(S)-3-(6-methoxy-2-pyrazinyloxy)-1-pyrrolidinyl]methanone
CID 100614247
2-[Ethenoxy(1,3-thiazol-2-yl)methyl]-1,3-benzothiazole
CID 11369367
2-(5-Isothiocyanato-1,3-benzothiazol-2-yl)-1,3-oxazole
CID 21506685
4-(1,3-Benzothiazol-2-yl)-1,3-oxazole
CID 53900025
2-[[1,3-Benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole
CID 57170293
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-1,3-oxazol-5-amine
CID 58592094
1,3-Benzothiazole;1,3-oxazole
CID 66916692
2-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-1,3-oxazol-5-amine
CID 69616457

Frequently Asked Questions

What is the IUPAC name of ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole?
The IUPAC name of ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole (CID 162745422) is ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole.
What is the SMILES notation for ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole?
The canonical SMILES for ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole is C=CS.CCc1cnco1.CCc1nc2ccccc2s1.
What is the InChIKey of ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole?
The InChIKey is QGFOLUITVLAPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS.C5H7NO.C2H4S/c1-2-9-10-7-5-3-4-6-8(7)11-9;1-2-5-3-6-4-7-5;1-2-3/h3-6H,2H2,1H3;3-4H,2H2,1H3;2-3H,1H2.
What are the key properties of ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole?
ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole has a molecular weight of 320.48 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole is sourced from PubChem (CID 162745422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).