5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole

C53H50ClF2N5O6S6 — CID 158189499

About 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole

5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole (PubChem CID 158189499) has the molecular formula C53H50ClF2N5O6S6 and a molecular weight of 1118.86 g/mol. Its IUPAC name is 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole
• PubChem CID: 158189499
• Molecular Formula: C53H50ClF2N5O6S6
• Molecular Weight: 1118.86 g/mol
• Exact Mass: 1117.17
• IUPAC Name: 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole
• SMILES: COCOc1ccc2nc(C)sc2c1.COc1cc2sc(C)nc2cc1Cl.COc1cc2sc(C)nc2cc1F.COc1ccc2nc(C)sc2c1F.CSc1ccc(COc2ccc3nc(C)sc3c2)cc1
• InChI: InChI=1S/C16H15NOS2.C10H11NO2S.C9H8ClNOS.2C9H8FNOS/c1-11-17-15-8-5-13(9-16(15)20-11)18-10-12-3-6-14(19-2)7-4-12;1-7-11-9-4-3-8(13-6-12-2)5-10(9)14-7;2*1-5-11-7-3-6(10)8(12-2)4-9(7)13-5;1-5-11-6-3-4-7(12-2)8(10)9(6)13-5/h3-9H,10H2,1-2H3;3-5H,6H2,1-2H3;3*3-4H,1-2H3
• InChIKey: FZOLHOGPUYEJNN-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 119.83 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.86
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole?

The IUPAC name of 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole (CID 158189499) is 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole.

What is the SMILES notation for 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole?

The canonical SMILES for 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole is COCOc1ccc2nc(C)sc2c1.COc1cc2sc(C)nc2cc1Cl.COc1cc2sc(C)nc2cc1F.COc1ccc2nc(C)sc2c1F.CSc1ccc(COc2ccc3nc(C)sc3c2)cc1.

What is the InChIKey of 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole?

The InChIKey is FZOLHOGPUYEJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS2.C10H11NO2S.C9H8ClNOS.2C9H8FNOS/c1-11-17-15-8-5-13(9-16(15)20-11)18-10-12-3-6-14(19-2)7-4-12;1-7-11-9-4-3-8(13-6-12-2)5-10(9)14-7;2*1-5-11-7-3-6(10)8(12-2)4-9(7)13-5;1-5-11-6-3-4-7(12-2)8(10)9(6)13-5/h3-9H,10H2,1-2H3;3-5H,6H2,1-2H3;3*3-4H,1-2H3.

What are the key properties of 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole?

5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole has a molecular weight of 1118.86 g/mol, XLogP of 16.26, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-methoxy-2-methyl-1,3-benzothiazole;5-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;7-fluoro-6-methoxy-2-methyl-1,3-benzothiazole;6-(methoxymethoxy)-2-methyl-1,3-benzothiazole;2-methyl-6-[(4-methylsulfanylphenyl)methoxy]-1,3-benzothiazole is sourced from PubChem (CID 158189499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).