2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole

C23H18N2S — CID 122215852

IUPAC2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
SMILESCCn1c2ccccc2c2cc(/C=C/c3nc4ccccc4s3)ccc21
InChIInChI=1S/C23H18N2S/c1-2-25-20-9-5-3-7-17(20)18-15-16(11-13-21(18)25)12-14-23-24-19-8-4-6-10-22(19)26-23/h3-15H,2H2,1H3/b14-12+
InChIKeySMYPQORWQJSXJJ-WYMLVPIESA-N
MW354.48 g/mol
LogP6.59
Rot. Bonds3

About 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole (PubChem CID 122215852) has the molecular formula C23H18N2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
PubChem CID122215852
Molecular FormulaC23H18N2S
Molecular Weight354.48 g/mol
Exact Mass354.12
IUPAC Name2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
SMILESCCn1c2ccccc2c2cc(/C=C/c3nc4ccccc4s3)ccc21
InChIInChI=1S/C23H18N2S/c1-2-25-20-9-5-3-7-17(20)18-15-16(11-13-21(18)25)12-14-23-24-19-8-4-6-10-22(19)26-23/h3-15H,2H2,1H3/b14-12+
InChIKeySMYPQORWQJSXJJ-WYMLVPIESA-N
XLogP6.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole (CID 122215852) is 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole is CCn1c2ccccc2c2cc(/C=C/c3nc4ccccc4s3)ccc21.
What is the InChIKey of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is SMYPQORWQJSXJJ-WYMLVPIESA-N. The full InChI is InChI=1S/C23H18N2S/c1-2-25-20-9-5-3-7-17(20)18-15-16(11-13-21(18)25)12-14-23-24-19-8-4-6-10-22(19)26-23/h3-15H,2H2,1H3/b14-12+.
What are the key properties of 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 354.48 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 122215852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).