6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium

C20H20BrN2S+ — CID 177385825

IUPAC6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C/c2ccc3c(c2)CCN3C)sc2cc(Br)ccc21
InChIInChI=1S/C20H20BrN2S/c1-3-23-18-8-6-16(21)13-19(18)24-20(23)9-5-14-4-7-17-15(12-14)10-11-22(17)2/h4-9,12-13H,3,10-11H2,1-2H3/q+1
InChIKeyKTQSGJDLWOIXML-UHFFFAOYSA-N
MW400.37 g/mol
LogP5.13
Rot. Bonds3

About 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium

6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium (PubChem CID 177385825) has the molecular formula C20H20BrN2S+ and a molecular weight of 400.37 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium
PubChem CID177385825
Molecular FormulaC20H20BrN2S+
Molecular Weight400.37 g/mol
Exact Mass399.05
IUPAC Name6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C/c2ccc3c(c2)CCN3C)sc2cc(Br)ccc21
InChIInChI=1S/C20H20BrN2S/c1-3-23-18-8-6-16(21)13-19(18)24-20(23)9-5-14-4-7-17-15(12-14)10-11-22(17)2/h4-9,12-13H,3,10-11H2,1-2H3/q+1
InChIKeyKTQSGJDLWOIXML-UHFFFAOYSA-N
XLogP5.13
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium (CID 177385825) is 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C/c2ccc3c(c2)CCN3C)sc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium?
The InChIKey is KTQSGJDLWOIXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN2S/c1-3-23-18-8-6-16(21)13-19(18)24-20(23)9-5-14-4-7-17-15(12-14)10-11-22(17)2/h4-9,12-13H,3,10-11H2,1-2H3/q+1.
What are the key properties of 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium?
6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium has a molecular weight of 400.37 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[(E)-2-(1-methyl-2,3-dihydroindol-5-yl)ethenyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 177385825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).