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

C14H13NOS — CID 50987722

IUPAC2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2nc3c(s2)C(=O)CCC3)cc1
InChIInChI=1S/C14H13NOS/c1-9-5-7-10(8-6-9)14-15-11-3-2-4-12(16)13(11)17-14/h5-8H,2-4H2,1H3
InChIKeyDOIKXGZAVXQATN-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.64
Rot. Bonds1

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

2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 50987722) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID50987722
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2nc3c(s2)C(=O)CCC3)cc1
InChIInChI=1S/C14H13NOS/c1-9-5-7-10(8-6-9)14-15-11-3-2-4-12(16)13(11)17-14/h5-8H,2-4H2,1H3
InChIKeyDOIKXGZAVXQATN-UHFFFAOYSA-N
XLogP3.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 50987722) is 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is Cc1ccc(-c2nc3c(s2)C(=O)CCC3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is DOIKXGZAVXQATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-9-5-7-10(8-6-9)14-15-11-3-2-4-12(16)13(11)17-14/h5-8H,2-4H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 243.33 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 50987722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).