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

C27H20N2S — CID 4106372

IUPAC2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole
SMILESCCn1c2ccccc2c2cc(C=Cc3nc4ccc5ccccc5c4s3)ccc21
InChIInChI=1S/C27H20N2S/c1-2-29-24-10-6-5-9-21(24)22-17-18(11-15-25(22)29)12-16-26-28-23-14-13-19-7-3-4-8-20(19)27(23)30-26/h3-17H,2H2,1H3
InChIKeyDPDNPEZRBGZLBC-UHFFFAOYSA-N
MW404.54 g/mol
LogP7.75
Rot. Bonds3

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

2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole (PubChem CID 4106372) has the molecular formula C27H20N2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole
PubChem CID4106372
Molecular FormulaC27H20N2S
Molecular Weight404.54 g/mol
Exact Mass404.13
IUPAC Name2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole
SMILESCCn1c2ccccc2c2cc(C=Cc3nc4ccc5ccccc5c4s3)ccc21
InChIInChI=1S/C27H20N2S/c1-2-29-24-10-6-5-9-21(24)22-17-18(11-15-25(22)29)12-16-26-28-23-14-13-19-7-3-4-8-20(19)27(23)30-26/h3-17H,2H2,1H3
InChIKeyDPDNPEZRBGZLBC-UHFFFAOYSA-N
XLogP7.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole?
The IUPAC name of 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole (CID 4106372) is 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole is CCn1c2ccccc2c2cc(C=Cc3nc4ccc5ccccc5c4s3)ccc21.
What is the InChIKey of 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole?
The InChIKey is DPDNPEZRBGZLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2S/c1-2-29-24-10-6-5-9-21(24)22-17-18(11-15-25(22)29)12-16-26-28-23-14-13-19-7-3-4-8-20(19)27(23)30-26/h3-17H,2H2,1H3.
What are the key properties of 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole?
2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole has a molecular weight of 404.54 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-ethylcarbazol-3-yl)ethenyl]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 4106372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).