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

C22H25N3O3S3 — CID 135515225

IUPAC(2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-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\c1scc(C)[n+]1CC
InChIInChI=1S/C20H22N3OS3.C2H4O2/c1-5-22-13(3)12-25-16(22)11-17-23(6-2)19(24)18(27-17)20-21(4)14-9-7-8-10-15(14)26-20;1-2(3)4/h7-12H,5-6H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b20-18+;
InChIKeyOVHOEBNLTNVRDO-KPJFUTMLSA-M
MW475.66 g/mol
LogP1.50
Rot. Bonds3

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

(2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (PubChem CID 135515225) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-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-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
PubChem CID135515225
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC Name(2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-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\c1scc(C)[n+]1CC
InChIInChI=1S/C20H22N3OS3.C2H4O2/c1-5-22-13(3)12-25-16(22)11-17-23(6-2)19(24)18(27-17)20-21(4)14-9-7-8-10-15(14)26-20;1-2(3)4/h7-12H,5-6H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b20-18+;
InChIKeyOVHOEBNLTNVRDO-KPJFUTMLSA-M
XLogP1.50
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-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-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (CID 135515225) is (2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-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-[(3-ethyl-4-methyl-1,3-thiazol-3-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-[(3-ethyl-4-methyl-1,3-thiazol-3-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\c1scc(C)[n+]1CC.
What is the InChIKey of (2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The InChIKey is OVHOEBNLTNVRDO-KPJFUTMLSA-M. The full InChI is InChI=1S/C20H22N3OS3.C2H4O2/c1-5-22-13(3)12-25-16(22)11-17-23(6-2)19(24)18(27-17)20-21(4)14-9-7-8-10-15(14)26-20;1-2(3)4/h7-12H,5-6H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b20-18+;.
What are the key properties of (2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
(2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate has a molecular weight of 475.66 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate is sourced from PubChem (CID 135515225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).