5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide

C19H19FN2OS2 — CID 145155534

IUPAC5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide
SMILESCSCCN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1=O
InChIInChI=1S/C19H19FN2OS2/c1-12-16-9-13(3-6-19(16)25(23)22(12)7-8-24-2)17-11-21-18-10-14(20)4-5-15(17)18/h3-6,9-12,21H,7-8H2,1-2H3
InChIKeyUYFVWGXBVLQTFG-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.74
Rot. Bonds4

About 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide

5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide (PubChem CID 145155534) has the molecular formula C19H19FN2OS2 and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide
PubChem CID145155534
Molecular FormulaC19H19FN2OS2
Molecular Weight374.51 g/mol
Exact Mass374.09
IUPAC Name5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide
SMILESCSCCN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1=O
InChIInChI=1S/C19H19FN2OS2/c1-12-16-9-13(3-6-19(16)25(23)22(12)7-8-24-2)17-11-21-18-10-14(20)4-5-15(17)18/h3-6,9-12,21H,7-8H2,1-2H3
InChIKeyUYFVWGXBVLQTFG-UHFFFAOYSA-N
XLogP4.74
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide
CID 145155538
3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
CID 122529275
5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 122529444
5-(6-fluoro-1H-indol-3-yl)-3-propyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529397
2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole
CID 145155500
5-(6-fluoro-1H-indol-3-yl)-3-propan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529278
N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide
CID 122529265
4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one
CID 122529625
3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
CID 122529294
2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate
CID 122529447
4-(6-fluoro-1H-indol-3-yl)benzene-1,2-diamine;methane
CID 144924015
2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
CID 122529453

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide?
The IUPAC name of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide (CID 145155534) is 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide.
What is the SMILES notation for 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide?
The canonical SMILES for 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide is CSCCN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1=O.
What is the InChIKey of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide?
The InChIKey is UYFVWGXBVLQTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2OS2/c1-12-16-9-13(3-6-19(16)25(23)22(12)7-8-24-2)17-11-21-18-10-14(20)4-5-15(17)18/h3-6,9-12,21H,7-8H2,1-2H3.
What are the key properties of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide?
5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide has a molecular weight of 374.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide is sourced from PubChem (CID 145155534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).