(2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

C24H28N3OS2+ — CID 10505472

IUPAC(2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
SMILESCCN1/C(=C/C=c2\s/c(=C\C3=[N+](CC)CCS3)n(CC)c2=O)C=Cc2ccccc21
InChIInChI=1S/C24H28N3OS2/c1-4-25-15-16-29-22(25)17-23-27(6-3)24(28)21(30-23)14-13-19-12-11-18-9-7-8-10-20(18)26(19)5-2/h7-14,17H,4-6,15-16H2,1-3H3/q+1/b19-13+,21-14-
InChIKeyWVKFOKPECHHTBW-PVAQLMIFSA-N
MW438.64 g/mol
LogP3.11
Rot. Bonds5

About (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 10505472) has the molecular formula C24H28N3OS2+ and a molecular weight of 438.64 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
PubChem CID10505472
Molecular FormulaC24H28N3OS2+
Molecular Weight438.64 g/mol
Exact Mass438.17
IUPAC Name(2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
SMILESCCN1/C(=C/C=c2\s/c(=C\C3=[N+](CC)CCS3)n(CC)c2=O)C=Cc2ccccc21
InChIInChI=1S/C24H28N3OS2/c1-4-25-15-16-29-22(25)17-23-27(6-3)24(28)21(30-23)14-13-19-12-11-18-9-7-8-10-20(18)26(19)5-2/h7-14,17H,4-6,15-16H2,1-3H3/q+1/b19-13+,21-14-
InChIKeyWVKFOKPECHHTBW-PVAQLMIFSA-N
XLogP3.11
TPSA28.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 10505472) is (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCN1/C(=C/C=c2\s/c(=C\C3=[N+](CC)CCS3)n(CC)c2=O)C=Cc2ccccc21.
What is the InChIKey of (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The InChIKey is WVKFOKPECHHTBW-PVAQLMIFSA-N. The full InChI is InChI=1S/C24H28N3OS2/c1-4-25-15-16-29-22(25)17-23-27(6-3)24(28)21(30-23)14-13-19-12-11-18-9-7-8-10-20(18)26(19)5-2/h7-14,17H,4-6,15-16H2,1-3H3/q+1/b19-13+,21-14-.
What are the key properties of (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.64 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10505472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).