2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C14H13NO2S — CID 64975135

IUPAC2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOc1ccc(-c2nc3c(s2)CCCC3=O)cc1
InChIInChI=1S/C14H13NO2S/c1-17-10-7-5-9(6-8-10)14-15-13-11(16)3-2-4-12(13)18-14/h5-8H,2-4H2,1H3
InChIKeyGTMYYOWTNXCRLF-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.34
Rot. Bonds2

About 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975135) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975135
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOc1ccc(-c2nc3c(s2)CCCC3=O)cc1
InChIInChI=1S/C14H13NO2S/c1-17-10-7-5-9(6-8-10)14-15-13-11(16)3-2-4-12(13)18-14/h5-8H,2-4H2,1H3
InChIKeyGTMYYOWTNXCRLF-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975135) is 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is COc1ccc(-c2nc3c(s2)CCCC3=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is GTMYYOWTNXCRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-10-7-5-9(6-8-10)14-15-13-11(16)3-2-4-12(13)18-14/h5-8H,2-4H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 259.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).