[2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate

C17H15NO5S — CID 166370917

IUPAC[2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate
SMILESCc1ccccc1C(=O)COC(=O)c1ccc2c(c1)NS(=O)(=O)C2
InChIInChI=1S/C17H15NO5S/c1-11-4-2-3-5-14(11)16(19)9-23-17(20)12-6-7-13-10-24(21,22)18-15(13)8-12/h2-8,18H,9-10H2,1H3
InChIKeyXNOHGDNLCUEIAQ-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.29
Rot. Bonds4

About [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate

[2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate (PubChem CID 166370917) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate
PubChem CID166370917
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name[2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate
SMILESCc1ccccc1C(=O)COC(=O)c1ccc2c(c1)NS(=O)(=O)C2
InChIInChI=1S/C17H15NO5S/c1-11-4-2-3-5-14(11)16(19)9-23-17(20)12-6-7-13-10-24(21,22)18-15(13)8-12/h2-8,18H,9-10H2,1H3
InChIKeyXNOHGDNLCUEIAQ-UHFFFAOYSA-N
XLogP2.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706658
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239775
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
CID 7240043
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
CID 7239727
[2-(2-chlorophenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656943
phenacyl 3-bromo-4-methylbenzoate
CID 882326
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate?
The IUPAC name of [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate (CID 166370917) is [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate is Cc1ccccc1C(=O)COC(=O)c1ccc2c(c1)NS(=O)(=O)C2.
What is the InChIKey of [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate?
The InChIKey is XNOHGDNLCUEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-11-4-2-3-5-14(11)16(19)9-23-17(20)12-6-7-13-10-24(21,22)18-15(13)8-12/h2-8,18H,9-10H2,1H3.
What are the key properties of [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate?
[2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-2-oxoethyl] 2,2-dioxo-1,3-dihydro-2,1-benzothiazole-6-carboxylate is sourced from PubChem (CID 166370917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).