2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole

C21H22N2S — CID 6301155

IUPAC2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole
SMILESCC1N(C)c2ccc(/C=C/c3nc4ccccc4s3)cc2C1(C)C
InChIInChI=1S/C21H22N2S/c1-14-21(2,3)16-13-15(9-11-18(16)23(14)4)10-12-20-22-17-7-5-6-8-19(17)24-20/h5-14H,1-4H3/b12-10+
InChIKeyCNQWFRBCZOAYME-ZRDIBKRKSA-N
MW334.49 g/mol
LogP5.58
Rot. Bonds2

About 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole (PubChem CID 6301155) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole
PubChem CID6301155
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole
SMILESCC1N(C)c2ccc(/C=C/c3nc4ccccc4s3)cc2C1(C)C
InChIInChI=1S/C21H22N2S/c1-14-21(2,3)16-13-15(9-11-18(16)23(14)4)10-12-20-22-17-7-5-6-8-19(17)24-20/h5-14H,1-4H3/b12-10+
InChIKeyCNQWFRBCZOAYME-ZRDIBKRKSA-N
XLogP5.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole (CID 6301155) is 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole is CC1N(C)c2ccc(/C=C/c3nc4ccccc4s3)cc2C1(C)C.
What is the InChIKey of 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is CNQWFRBCZOAYME-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H22N2S/c1-14-21(2,3)16-13-15(9-11-18(16)23(14)4)10-12-20-22-17-7-5-6-8-19(17)24-20/h5-14H,1-4H3/b12-10+.
What are the key properties of 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 334.49 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6301155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).