(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

C23H22N3O2S2+ — CID 135485835

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
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1oc2ccccc2[n+]1CC
InChIInChI=1S/C23H22N3O2S2/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/h6-14H,4-5H2,1-3H3/q+1/b23-21+
InChIKeyCFBPIPJADXXVRO-XTQSDGFTSA-N
MW436.58 g/mol
LogP3.12
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

(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 (PubChem CID 135485835) has the molecular formula C23H22N3O2S2+ and a molecular weight of 436.58 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.

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
PubChem CID135485835
Molecular FormulaC23H22N3O2S2+
Molecular Weight436.58 g/mol
Exact Mass436.11
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
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1oc2ccccc2[n+]1CC
InChIInChI=1S/C23H22N3O2S2/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/h6-14H,4-5H2,1-3H3/q+1/b23-21+
InChIKeyCFBPIPJADXXVRO-XTQSDGFTSA-N
XLogP3.12
TPSA42.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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?
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 (CID 135485835) 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.
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?
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 is 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?
The InChIKey is CFBPIPJADXXVRO-XTQSDGFTSA-N. The full InChI is InChI=1S/C23H22N3O2S2/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/h6-14H,4-5H2,1-3H3/q+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?
(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 has a molecular weight of 436.58 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 135485835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).