(2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate

C27H27N3O3S2 — CID 6448746

IUPAC(2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
SMILESCC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1CC
InChIInChI=1S/C25H24N3OS2.C2H4O2/c1-4-27-18(15-14-17-10-6-7-11-19(17)27)16-22-28(5-2)24(29)23(31-22)25-26(3)20-12-8-9-13-21(20)30-25;1-2(3)4/h6-16H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b25-23+;
InChIKeyQQSNJOYFSVBBKK-PHEASTCWSA-M
MW505.67 g/mol
LogP2.28
Rot. Bonds3

About (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate

(2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (PubChem CID 6448746) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
PubChem CID6448746
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC Name(2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
SMILESCC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1CC
InChIInChI=1S/C25H24N3OS2.C2H4O2/c1-4-27-18(15-14-17-10-6-7-11-19(17)27)16-22-28(5-2)24(29)23(31-22)25-26(3)20-12-8-9-13-21(20)30-25;1-2(3)4/h6-16H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b25-23+;
InChIKeyQQSNJOYFSVBBKK-PHEASTCWSA-M
XLogP2.28
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The IUPAC name of (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (CID 6448746) is (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate.
What is the SMILES notation for (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The canonical SMILES for (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate is CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1CC.
What is the InChIKey of (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The InChIKey is QQSNJOYFSVBBKK-PHEASTCWSA-M. The full InChI is InChI=1S/C25H24N3OS2.C2H4O2/c1-4-27-18(15-14-17-10-6-7-11-19(17)27)16-22-28(5-2)24(29)23(31-22)25-26(3)20-12-8-9-13-21(20)30-25;1-2(3)4/h6-16H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b25-23+;.
What are the key properties of (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
(2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate has a molecular weight of 505.67 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate is sourced from PubChem (CID 6448746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).