7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole

C19H14FNO2S2 — CID 70682330

IUPAC7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole
SMILESCc1ccc(S(=O)(=O)c2cc3cc(F)ccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H14FNO2S2/c1-11-3-6-15(7-4-11)25(22,23)17-10-13-9-14(20)5-8-16(13)19-18(17)21-12(2)24-19/h3-10H,1-2H3
InChIKeyLCAYKDMMVIEREZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.04
Rot. Bonds2

About 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole

7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole (PubChem CID 70682330) has the molecular formula C19H14FNO2S2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole
PubChem CID70682330
Molecular FormulaC19H14FNO2S2
Molecular Weight371.46 g/mol
Exact Mass371.04
IUPAC Name7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole
SMILESCc1ccc(S(=O)(=O)c2cc3cc(F)ccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H14FNO2S2/c1-11-3-6-15(7-4-11)25(22,23)17-10-13-9-14(20)5-8-16(13)19-18(17)21-12(2)24-19/h3-10H,1-2H3
InChIKeyLCAYKDMMVIEREZ-UHFFFAOYSA-N
XLogP5.04
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
The IUPAC name of 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole (CID 70682330) is 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole.
What is the SMILES notation for 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
The canonical SMILES for 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole is Cc1ccc(S(=O)(=O)c2cc3cc(F)ccc3c3sc(C)nc23)cc1.
What is the InChIKey of 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
The InChIKey is LCAYKDMMVIEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO2S2/c1-11-3-6-15(7-4-11)25(22,23)17-10-13-9-14(20)5-8-16(13)19-18(17)21-12(2)24-19/h3-10H,1-2H3.
What are the key properties of 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole has a molecular weight of 371.46 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole is sourced from PubChem (CID 70682330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).