2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid

C26H24N2O5S — CID 59753843

IUPAC2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C1c3ccccc3S(=O)(=O)N1CCc1ccccc1)cn2CC(=O)O
InChIInChI=1S/C26H24N2O5S/c1-33-19-11-12-23-21(15-19)22(16-27(23)17-25(29)30)26-20-9-5-6-10-24(20)34(31,32)28(26)14-13-18-7-3-2-4-8-18/h2-12,15-16,26H,13-14,17H2,1H3,(H,29,30)
InChIKeyKBRAWKUKZZTNKM-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.07
Rot. Bonds7

About 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid

2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid (PubChem CID 59753843) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid
PubChem CID59753843
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C1c3ccccc3S(=O)(=O)N1CCc1ccccc1)cn2CC(=O)O
InChIInChI=1S/C26H24N2O5S/c1-33-19-11-12-23-21(15-19)22(16-27(23)17-25(29)30)26-20-9-5-6-10-24(20)34(31,32)28(26)14-13-18-7-3-2-4-8-18/h2-12,15-16,26H,13-14,17H2,1H3,(H,29,30)
InChIKeyKBRAWKUKZZTNKM-UHFFFAOYSA-N
XLogP4.07
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid (CID 59753843) is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid is COc1ccc2c(c1)c(C1c3ccccc3S(=O)(=O)N1CCc1ccccc1)cn2CC(=O)O.
What is the InChIKey of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid?
The InChIKey is KBRAWKUKZZTNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-33-19-11-12-23-21(15-19)22(16-27(23)17-25(29)30)26-20-9-5-6-10-24(20)34(31,32)28(26)14-13-18-7-3-2-4-8-18/h2-12,15-16,26H,13-14,17H2,1H3,(H,29,30).
What are the key properties of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid?
2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid has a molecular weight of 476.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid is sourced from PubChem (CID 59753843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).