2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid

C21H22N2O4S — CID 46890134

IUPAC2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2C(C)C)c2ccccc2n1CC(=O)O
InChIInChI=1S/C21H22N2O4S/c1-13(2)23-21(16-9-5-7-11-18(16)28(23,26)27)20-14(3)22(12-19(24)25)17-10-6-4-8-15(17)20/h4-11,13,21H,12H2,1-3H3,(H,24,25)
InChIKeyMOGHOFHTUCEXJL-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.54
Rot. Bonds4

About 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid

2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid (PubChem CID 46890134) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
PubChem CID46890134
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2C(C)C)c2ccccc2n1CC(=O)O
InChIInChI=1S/C21H22N2O4S/c1-13(2)23-21(16-9-5-7-11-18(16)28(23,26)27)20-14(3)22(12-19(24)25)17-10-6-4-8-15(17)20/h4-11,13,21H,12H2,1-3H3,(H,24,25)
InChIKeyMOGHOFHTUCEXJL-UHFFFAOYSA-N
XLogP3.54
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid (CID 46890134) is 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid is Cc1c(C2c3ccccc3S(=O)(=O)N2C(C)C)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
The InChIKey is MOGHOFHTUCEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13(2)23-21(16-9-5-7-11-18(16)28(23,26)27)20-14(3)22(12-19(24)25)17-10-6-4-8-15(17)20/h4-11,13,21H,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid has a molecular weight of 398.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 46890134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).