4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C21H20FN3O4S — CID 122529428

IUPAC4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CC1(C)COC(=O)N1
InChIInChI=1S/C21H20FN3O4S/c1-12-16-7-13(17-9-23-18-8-14(22)4-5-15(17)18)3-6-19(16)30(27,28)25(12)10-21(2)11-29-20(26)24-21/h3-9,12,23H,10-11H2,1-2H3,(H,24,26)
InChIKeyOZEBOPTWTROCBM-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.54
Rot. Bonds3

About 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 122529428) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID122529428
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CC1(C)COC(=O)N1
InChIInChI=1S/C21H20FN3O4S/c1-12-16-7-13(17-9-23-18-8-14(22)4-5-15(17)18)3-6-19(16)30(27,28)25(12)10-21(2)11-29-20(26)24-21/h3-9,12,23H,10-11H2,1-2H3,(H,24,26)
InChIKeyOZEBOPTWTROCBM-UHFFFAOYSA-N
XLogP3.54
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 122529428) is 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CC1(C)COC(=O)N1.
What is the InChIKey of 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is OZEBOPTWTROCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-12-16-7-13(17-9-23-18-8-14(22)4-5-15(17)18)3-6-19(16)30(27,28)25(12)10-21(2)11-29-20(26)24-21/h3-9,12,23H,10-11H2,1-2H3,(H,24,26).
What are the key properties of 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 429.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 122529428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).