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

C15H15NOS — CID 64975201

IUPAC2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1cccc(Cc2nc3c(s2)CCCC3=O)c1
InChIInChI=1S/C15H15NOS/c1-10-4-2-5-11(8-10)9-14-16-15-12(17)6-3-7-13(15)18-14/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyDZGVUSCIUXLDSV-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.56
Rot. Bonds2

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

2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975201) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975201
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1cccc(Cc2nc3c(s2)CCCC3=O)c1
InChIInChI=1S/C15H15NOS/c1-10-4-2-5-11(8-10)9-14-16-15-12(17)6-3-7-13(15)18-14/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyDZGVUSCIUXLDSV-UHFFFAOYSA-N
XLogP3.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975201) is 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is Cc1cccc(Cc2nc3c(s2)CCCC3=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is DZGVUSCIUXLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-10-4-2-5-11(8-10)9-14-16-15-12(17)6-3-7-13(15)18-14/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 257.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).