(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

C30H30N3OS+ — CID 11533950

IUPAC(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
SMILESCCN1/C(=C/C=c2\s/c(=C\c3cc[n+](CC)c4ccccc34)n(CC)c2=O)C=Cc2ccccc21
InChIInChI=1S/C30H30N3OS/c1-4-31-20-19-23(25-12-8-10-14-27(25)31)21-29-33(6-3)30(34)28(35-29)18-17-24-16-15-22-11-7-9-13-26(22)32(24)5-2/h7-21H,4-6H2,1-3H3/q+1/b24-17+,28-18-
InChIKeyZLJQWIRQUNZRMM-OPTWUFPLSA-N
MW480.66 g/mol
LogP4.44
Rot. Bonds5

About (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

(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 (PubChem CID 11533950) has the molecular formula C30H30N3OS+ and a molecular weight of 480.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11533950
Molecular FormulaC30H30N3OS+
Molecular Weight480.66 g/mol
Exact Mass480.21
IUPAC Name(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
SMILESCCN1/C(=C/C=c2\s/c(=C\c3cc[n+](CC)c4ccccc34)n(CC)c2=O)C=Cc2ccccc21
InChIInChI=1S/C30H30N3OS/c1-4-31-20-19-23(25-12-8-10-14-27(25)31)21-29-33(6-3)30(34)28(35-29)18-17-24-16-15-22-11-7-9-13-26(22)32(24)5-2/h7-21H,4-6H2,1-3H3/q+1/b24-17+,28-18-
InChIKeyZLJQWIRQUNZRMM-OPTWUFPLSA-N
XLogP4.44
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
(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
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
CID 143650003
3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 6612237
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
CID 53422461
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
(2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
CID 159634739
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
(2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
CID 135469636

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1/C(=C/C=c2\s/c(=C\c3cc[n+](CC)c4ccccc34)n(CC)c2=O)C=Cc2ccccc21.
What is the InChIKey of (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?
The InChIKey is ZLJQWIRQUNZRMM-OPTWUFPLSA-N. The full InChI is InChI=1S/C30H30N3OS/c1-4-31-20-19-23(25-12-8-10-14-27(25)31)21-29-33(6-3)30(34)28(35-29)18-17-24-16-15-22-11-7-9-13-26(22)32(24)5-2/h7-21H,4-6H2,1-3H3/q+1/b24-17+,28-18-.
What are the key properties of (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?
(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 has a molecular weight of 480.66 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11533950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).