2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid

C19H18N2O4S — CID 46890028

IUPAC2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(C1NS(=O)(=O)c3ccccc31)c(C)n2CC(=O)O
InChIInChI=1S/C19H18N2O4S/c1-11-7-8-15-14(9-11)18(12(2)21(15)10-17(22)23)19-13-5-3-4-6-16(13)26(24,25)20-19/h3-9,19-20H,10H2,1-2H3,(H,22,23)
InChIKeyRRSJWWGATDVVSQ-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.72
Rot. Bonds3

About 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid

2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid (PubChem CID 46890028) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid
PubChem CID46890028
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(C1NS(=O)(=O)c3ccccc31)c(C)n2CC(=O)O
InChIInChI=1S/C19H18N2O4S/c1-11-7-8-15-14(9-11)18(12(2)21(15)10-17(22)23)19-13-5-3-4-6-16(13)26(24,25)20-19/h3-9,19-20H,10H2,1-2H3,(H,22,23)
InChIKeyRRSJWWGATDVVSQ-UHFFFAOYSA-N
XLogP2.72
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
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-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid (CID 46890028) is 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(C1NS(=O)(=O)c3ccccc31)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid?
The InChIKey is RRSJWWGATDVVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-7-8-15-14(9-11)18(12(2)21(15)10-17(22)23)19-13-5-3-4-6-16(13)26(24,25)20-19/h3-9,19-20H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid?
2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid has a molecular weight of 370.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-2,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 46890028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).