3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium

C20H27N2S+ — CID 76689794

IUPAC3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCN1C(=CC=CC2=[N+](CC)CCS2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H27N2S/c1-5-21-14-15-23-19(21)13-9-12-18-20(3,4)16-10-7-8-11-17(16)22(18)6-2/h7-13H,5-6,14-15H2,1-4H3/q+1
InChIKeyYYHIZQVOSSQFPN-UHFFFAOYSA-N
MW327.52 g/mol
LogP4.42
Rot. Bonds4

About 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium

3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 76689794) has the molecular formula C20H27N2S+ and a molecular weight of 327.52 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID76689794
Molecular FormulaC20H27N2S+
Molecular Weight327.52 g/mol
Exact Mass327.19
IUPAC Name3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCN1C(=CC=CC2=[N+](CC)CCS2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H27N2S/c1-5-21-14-15-23-19(21)13-9-12-18-20(3,4)16-10-7-8-11-17(16)22(18)6-2/h7-13H,5-6,14-15H2,1-4H3/q+1
InChIKeyYYHIZQVOSSQFPN-UHFFFAOYSA-N
XLogP4.42
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689803
carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)
CID 162292008
2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689810
2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58058253
2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160827
2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
CID 76689784
3-ethyl-2-[(E,3E)-3-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
CID 58160815
4-[(5E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 154008120
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
(2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide
CID 174060169
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole
CID 74975404

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium (CID 76689794) is 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium is CCN1C(=CC=CC2=[N+](CC)CCS2)C(C)(C)c2ccccc21.
What is the InChIKey of 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is YYHIZQVOSSQFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2S/c1-5-21-14-15-23-19(21)13-9-12-18-20(3,4)16-10-7-8-11-17(16)22(18)6-2/h7-13H,5-6,14-15H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium?
3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 327.52 g/mol, XLogP of 4.42, 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-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 76689794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).