2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H13NO3S — CID 7382212

IUPAC2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H13NO3S/c1-11-6-8-12(9-7-11)10-16-15(17)13-4-2-3-5-14(13)20(16,18)19/h2-9H,10H2,1H3
InChIKeyKPSNSIQILVDOIA-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.34
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7382212) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7382212
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H13NO3S/c1-11-6-8-12(9-7-11)10-16-15(17)13-4-2-3-5-14(13)20(16,18)19/h2-9H,10H2,1H3
InChIKeyKPSNSIQILVDOIA-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7382212) is 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is KPSNSIQILVDOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-11-6-8-12(9-7-11)10-16-15(17)13-4-2-3-5-14(13)20(16,18)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 287.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7382212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).