3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium

C22H23N2S+ — CID 89086626

IUPAC3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
SMILESCCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Cc2ccccc21
InChIInChI=1S/C22H23N2S/c1-3-23-18(16-17-10-5-6-12-19(17)23)11-9-15-22-24(4-2)20-13-7-8-14-21(20)25-22/h5-15H,3-4,16H2,1-2H3/q+1
InChIKeyKOSBZRLGPFQWQP-UHFFFAOYSA-N
MW347.51 g/mol
LogP5.19
Rot. Bonds4

About 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium

3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 89086626) has the molecular formula C22H23N2S+ and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
PubChem CID89086626
Molecular FormulaC22H23N2S+
Molecular Weight347.51 g/mol
Exact Mass347.16
IUPAC Name3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
SMILESCCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Cc2ccccc21
InChIInChI=1S/C22H23N2S/c1-3-23-18(16-17-10-5-6-12-19(17)23)11-9-15-22-24(4-2)20-13-7-8-14-21(20)25-22/h5-15H,3-4,16H2,1-2H3/q+1
InChIKeyKOSBZRLGPFQWQP-UHFFFAOYSA-N
XLogP5.19
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dithiazanine Iodide
CID 5702697
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
2-(4-Aminophenyl)benzothiazole
CID 234475
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
2-Phenylbenzothiazole
CID 13439
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 396813

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (CID 89086626) is 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Cc2ccccc21.
What is the InChIKey of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?
The InChIKey is KOSBZRLGPFQWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2S/c1-3-23-18(16-17-10-5-6-12-19(17)23)11-9-15-22-24(4-2)20-13-7-8-14-21(20)25-22/h5-15H,3-4,16H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?
3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 347.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 89086626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).