(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide

C17H21IN2SSe — CID 135764944

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide
SMILESCCN1CCS/C1=C\C=C\c1[se]c2ccccc2[n+]1CC.[I-]
InChIInChI=1S/C17H21N2SSe.HI/c1-3-18-12-13-20-16(18)10-7-11-17-19(4-2)14-8-5-6-9-15(14)21-17;/h5-11H,3-4,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyVRVUZOUVSBQDFR-UHFFFAOYSA-M
MW491.30 g/mol
LogP0.13
Rot. Bonds4

About (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide (PubChem CID 135764944) has the molecular formula C17H21IN2SSe and a molecular weight of 491.30 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide
PubChem CID135764944
Molecular FormulaC17H21IN2SSe
Molecular Weight491.30 g/mol
Exact Mass491.96
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide
SMILESCCN1CCS/C1=C\C=C\c1[se]c2ccccc2[n+]1CC.[I-]
InChIInChI=1S/C17H21N2SSe.HI/c1-3-18-12-13-20-16(18)10-7-11-17-19(4-2)14-8-5-6-9-15(14)21-17;/h5-11H,3-4,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyVRVUZOUVSBQDFR-UHFFFAOYSA-M
XLogP0.13
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine
CID 5217298
3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
CID 135815816
3-ethyl-2-[(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium
CID 54329545
4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 58082011
2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide
CID 135882348
(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoselenazole
CID 177408590
2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide
CID 59043309
(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
CID 135485842
2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate
CID 135000030
2-[(E,3E)-3-(3-ethyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 90346275
N-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]aniline;2-methylbenzenesulfonate
CID 173434805
3-ethyl-2-[2-(16-ethyl-16-aza-11-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-14-ylidene)ethylidene]-1,3-thiazolidine
CID 58701071

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide (CID 135764944) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide is CCN1CCS/C1=C\C=C\c1[se]c2ccccc2[n+]1CC.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide?
The InChIKey is VRVUZOUVSBQDFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N2SSe.HI/c1-3-18-12-13-20-16(18)10-7-11-17-19(4-2)14-8-5-6-9-15(14)21-17;/h5-11H,3-4,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide?
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide has a molecular weight of 491.30 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine iodide is sourced from PubChem (CID 135764944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).