2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid

C23H21NO4S — CID 144676796

IUPAC2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C23H21NO4S/c1-13-8-10-16(11-9-13)21-15(3)22-17-6-4-5-7-19(17)29(27,28)24-23(22)14(2)18(21)12-20(25)26/h4-11,24H,12H2,1-3H3,(H,25,26)
InChIKeyOLVVYFVNIBAVQF-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.69
Rot. Bonds3

About 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid

2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid (PubChem CID 144676796) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
PubChem CID144676796
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C23H21NO4S/c1-13-8-10-16(11-9-13)21-15(3)22-17-6-4-5-7-19(17)29(27,28)24-23(22)14(2)18(21)12-20(25)26/h4-11,24H,12H2,1-3H3,(H,25,26)
InChIKeyOLVVYFVNIBAVQF-UHFFFAOYSA-N
XLogP4.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid?
The IUPAC name of 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid (CID 144676796) is 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid.
What is the SMILES notation for 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid?
The canonical SMILES for 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)(=O)c2ccccc2-3)cc1.
What is the InChIKey of 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid?
The InChIKey is OLVVYFVNIBAVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-13-8-10-16(11-9-13)21-15(3)22-17-6-4-5-7-19(17)29(27,28)24-23(22)14(2)18(21)12-20(25)26/h4-11,24H,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid?
2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid has a molecular weight of 407.49 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid is sourced from PubChem (CID 144676796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).