3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide

C14H12ClNO2S — CID 510580

IUPAC3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCN1C(c2cccc(Cl)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H12ClNO2S/c1-16-14(10-5-4-6-11(15)9-10)12-7-2-3-8-13(12)19(16,17)18/h2-9,14H,1H3
InChIKeyFRKXFEWITZZSSD-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.06
Rot. Bonds1

About 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide

3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 510580) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID510580
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCN1C(c2cccc(Cl)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H12ClNO2S/c1-16-14(10-5-4-6-11(15)9-10)12-7-2-3-8-13(12)19(16,17)18/h2-9,14H,1H3
InChIKeyFRKXFEWITZZSSD-UHFFFAOYSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide (CID 510580) is 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide is CN1C(c2cccc(Cl)c2)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is FRKXFEWITZZSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-16-14(10-5-4-6-11(15)9-10)12-7-2-3-8-13(12)19(16,17)18/h2-9,14H,1H3.
What are the key properties of 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 293.78 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 510580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).