(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid

C28H31NO5S — CID 118562985

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C28H31NO5S/c1-16-12-14-19(15-13-16)22-17(2)23-20-10-8-9-11-21(20)35(32,33)29(7)25(23)18(3)24(22)26(27(30)31)34-28(4,5)6/h8-15,26H,1-7H3,(H,30,31)/t26-/m0/s1
InChIKeyGVQAFIPOIVRTEM-SANMLTNESA-N
MW493.63 g/mol
LogP6.03
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid (PubChem CID 118562985) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid
PubChem CID118562985
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C28H31NO5S/c1-16-12-14-19(15-13-16)22-17(2)23-20-10-8-9-11-21(20)35(32,33)29(7)25(23)18(3)24(22)26(27(30)31)34-28(4,5)6/h8-15,26H,1-7H3,(H,30,31)/t26-/m0/s1
InChIKeyGVQAFIPOIVRTEM-SANMLTNESA-N
XLogP6.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid (CID 118562985) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C)S(=O)(=O)c2ccccc2-3)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid?
The InChIKey is GVQAFIPOIVRTEM-SANMLTNESA-N. The full InChI is InChI=1S/C28H31NO5S/c1-16-12-14-19(15-13-16)22-17(2)23-20-10-8-9-11-21(20)35(32,33)29(7)25(23)18(3)24(22)26(27(30)31)34-28(4,5)6/h8-15,26H,1-7H3,(H,30,31)/t26-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid has a molecular weight of 493.63 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetic acid is sourced from PubChem (CID 118562985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).