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

C25H25N3O4S2 — CID 135490442

IUPAC(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-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\c1oc2ccccc2[n+]1CC
InChIInChI=1S/C23H22N3O2S2.C2H4O2/c1-4-25-15-10-6-8-12-17(15)28-19(25)14-20-26(5-2)22(27)21(30-20)23-24(3)16-11-7-9-13-18(16)29-23;1-2(3)4/h6-14H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b23-21+;
InChIKeyZWIFAAWDVNXFLZ-FKWCIMQXSA-M
MW495.63 g/mol
LogP1.88
Rot. Bonds3

About (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-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-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (PubChem CID 135490442) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-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-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
PubChem CID135490442
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Name(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-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\c1oc2ccccc2[n+]1CC
InChIInChI=1S/C23H22N3O2S2.C2H4O2/c1-4-25-15-10-6-8-12-17(15)28-19(25)14-20-26(5-2)22(27)21(30-20)23-24(3)16-11-7-9-13-18(16)29-23;1-2(3)4/h6-14H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b23-21+;
InChIKeyZWIFAAWDVNXFLZ-FKWCIMQXSA-M
XLogP1.88
TPSA82.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 51.88
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-1,3-benzoxazol-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-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (CID 135490442) is (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-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-1,3-benzoxazol-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-1,3-benzoxazol-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\c1oc2ccccc2[n+]1CC.
What is the InChIKey of (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The InChIKey is ZWIFAAWDVNXFLZ-FKWCIMQXSA-M. The full InChI is InChI=1S/C23H22N3O2S2.C2H4O2/c1-4-25-15-10-6-8-12-17(15)28-19(25)14-20-26(5-2)22(27)21(30-20)23-24(3)16-11-7-9-13-18(16)29-23;1-2(3)4/h6-14H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b23-21+;.
What are the key properties of (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-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-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate has a molecular weight of 495.63 g/mol, XLogP of 1.88, 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-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate is sourced from PubChem (CID 135490442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).