6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde

C22H16N2OS — CID 141259148

IUPAC6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
SMILESCCn1c2ccc(C=O)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C22H16N2OS/c1-2-24-19-9-7-14(13-25)11-16(19)17-12-15(8-10-20(17)24)22-23-18-5-3-4-6-21(18)26-22/h3-13H,2H2,1H3
InChIKeyDKRNPIDPIFRREW-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.90
Rot. Bonds3

About 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde

6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde (PubChem CID 141259148) has the molecular formula C22H16N2OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
PubChem CID141259148
Molecular FormulaC22H16N2OS
Molecular Weight356.45 g/mol
Exact Mass356.10
IUPAC Name6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
SMILESCCn1c2ccc(C=O)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C22H16N2OS/c1-2-24-19-9-7-14(13-25)11-16(19)17-12-15(8-10-20(17)24)22-23-18-5-3-4-6-21(18)26-22/h3-13H,2H2,1H3
InChIKeyDKRNPIDPIFRREW-UHFFFAOYSA-N
XLogP5.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde (CID 141259148) is 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde is CCn1c2ccc(C=O)cc2c2cc(-c3nc4ccccc4s3)ccc21.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde?
The InChIKey is DKRNPIDPIFRREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2OS/c1-2-24-19-9-7-14(13-25)11-16(19)17-12-15(8-10-20(17)24)22-23-18-5-3-4-6-21(18)26-22/h3-13H,2H2,1H3.
What are the key properties of 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde?
6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde has a molecular weight of 356.45 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde is sourced from PubChem (CID 141259148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).