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

C36H36N3OS2+ — CID 98298222

IUPAC(2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one
SMILESCCN1C=C/C(=C\C=c2\s/c(=C/C3=[N+](CC)[C@@H](c4ccccc4)[C@H](c4ccccc4)S3)n(CC)c2=O)c2ccccc21
InChIInChI=1S/C36H36N3OS2/c1-4-37-24-23-26(29-19-13-14-20-30(29)37)21-22-31-36(40)39(6-3)33(41-31)25-32-38(5-2)34(27-15-9-7-10-16-27)35(42-32)28-17-11-8-12-18-28/h7-25,34-35H,4-6H2,1-3H3/q+1/b26-21+,31-22+/t34-,35-/m0/s1
InChIKeyYKALLQKRNOWIGO-VXTBSYIZSA-N
MW590.84 g/mol
LogP6.59
Rot. Bonds7

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

(2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 98298222) has the molecular formula C36H36N3OS2+ and a molecular weight of 590.84 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one
PubChem CID98298222
Molecular FormulaC36H36N3OS2+
Molecular Weight590.84 g/mol
Exact Mass590.23
IUPAC Name(2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one
SMILESCCN1C=C/C(=C\C=c2\s/c(=C/C3=[N+](CC)[C@@H](c4ccccc4)[C@H](c4ccccc4)S3)n(CC)c2=O)c2ccccc21
InChIInChI=1S/C36H36N3OS2/c1-4-37-24-23-26(29-19-13-14-20-30(29)37)21-22-31-36(40)39(6-3)33(41-31)25-32-38(5-2)34(27-15-9-7-10-16-27)35(42-32)28-17-11-8-12-18-28/h7-25,34-35H,4-6H2,1-3H3/q+1/b26-21+,31-22+/t34-,35-/m0/s1
InChIKeyYKALLQKRNOWIGO-VXTBSYIZSA-N
XLogP6.59
TPSA28.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
CID 137127883
(2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
CID 171152059
4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 165366187
4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
(2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 177473095
(5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide
CID 170846675
(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
(2Z,5Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 11533950
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 72595882
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 85174026

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 98298222) is (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCN1C=C/C(=C\C=c2\s/c(=C/C3=[N+](CC)[C@@H](c4ccccc4)[C@H](c4ccccc4)S3)n(CC)c2=O)c2ccccc21.
What is the InChIKey of (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one?
The InChIKey is YKALLQKRNOWIGO-VXTBSYIZSA-N. The full InChI is InChI=1S/C36H36N3OS2/c1-4-37-24-23-26(29-19-13-14-20-30(29)37)21-22-31-36(40)39(6-3)33(41-31)25-32-38(5-2)34(27-15-9-7-10-16-27)35(42-32)28-17-11-8-12-18-28/h7-25,34-35H,4-6H2,1-3H3/q+1/b26-21+,31-22+/t34-,35-/m0/s1.
What are the key properties of (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one?
(2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 590.84 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-ethyl-2-[[(4S,5S)-3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl]methylidene]-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 98298222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).