2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one

C15H13NO2S — CID 129121672

IUPAC2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc(C)cc1-n1sc2ccccc2c1=O
InChIInChI=1S/C15H13NO2S/c1-10-7-8-13(18-2)12(9-10)16-15(17)11-5-3-4-6-14(11)19-16/h3-9H,1-2H3
InChIKeyMTMRXBPNXZVXSC-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.37
Rot. Bonds2

About 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one

2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one (PubChem CID 129121672) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one
PubChem CID129121672
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc(C)cc1-n1sc2ccccc2c1=O
InChIInChI=1S/C15H13NO2S/c1-10-7-8-13(18-2)12(9-10)16-15(17)11-5-3-4-6-14(11)19-16/h3-9H,1-2H3
InChIKeyMTMRXBPNXZVXSC-UHFFFAOYSA-N
XLogP3.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one (CID 129121672) is 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one is COc1ccc(C)cc1-n1sc2ccccc2c1=O.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is MTMRXBPNXZVXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-10-7-8-13(18-2)12(9-10)16-15(17)11-5-3-4-6-14(11)19-16/h3-9H,1-2H3.
What are the key properties of 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one?
2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 271.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 129121672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).