3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one

C21H19NO3S2 — CID 139083837

IUPAC3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one
SMILESCOC1=C(c2ccccc2CSc2nc3ccccc3s2)C(=O)OC1(C)C
InChIInChI=1S/C21H19NO3S2/c1-21(2)18(24-3)17(19(23)25-21)14-9-5-4-8-13(14)12-26-20-22-15-10-6-7-11-16(15)27-20/h4-11H,12H2,1-3H3
InChIKeyAXJHBBJHBBJWSF-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.28
Rot. Bonds5

About 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one

3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one (PubChem CID 139083837) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one
PubChem CID139083837
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one
SMILESCOC1=C(c2ccccc2CSc2nc3ccccc3s2)C(=O)OC1(C)C
InChIInChI=1S/C21H19NO3S2/c1-21(2)18(24-3)17(19(23)25-21)14-9-5-4-8-13(14)12-26-20-22-15-10-6-7-11-16(15)27-20/h4-11H,12H2,1-3H3
InChIKeyAXJHBBJHBBJWSF-UHFFFAOYSA-N
XLogP5.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
CID 25232374
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
CID 44626906
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803309
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
CID 11363202
[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803319
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one (CID 139083837) is 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one is COC1=C(c2ccccc2CSc2nc3ccccc3s2)C(=O)OC1(C)C.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one?
The InChIKey is AXJHBBJHBBJWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-21(2)18(24-3)17(19(23)25-21)14-9-5-4-8-13(14)12-26-20-22-15-10-6-7-11-16(15)27-20/h4-11H,12H2,1-3H3.
What are the key properties of 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one?
3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one has a molecular weight of 397.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one is sourced from PubChem (CID 139083837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).