3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

C24H24N5O2S3+ — CID 73124700

IUPAC3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=c2sc(=C3C=CC=CN3C)c(=O)n2CC)SC1=Nc1sc2ccccc2[n+]1C
InChIInChI=1S/C24H24N5O2S3/c1-5-28-20(30)18(16-12-9-10-14-26(16)3)33-22(28)19-21(31)29(6-2)24(34-19)25-23-27(4)15-11-7-8-13-17(15)32-23/h7-14H,5-6H2,1-4H3/q+1
InChIKeyBXXQWIOZWODGPL-UHFFFAOYSA-N
MW510.69 g/mol
LogP2.48
Rot. Bonds3

About 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (PubChem CID 73124700) has the molecular formula C24H24N5O2S3+ and a molecular weight of 510.69 g/mol. Its IUPAC name is 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
PubChem CID73124700
Molecular FormulaC24H24N5O2S3+
Molecular Weight510.69 g/mol
Exact Mass510.11
IUPAC Name3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=c2sc(=C3C=CC=CN3C)c(=O)n2CC)SC1=Nc1sc2ccccc2[n+]1C
InChIInChI=1S/C24H24N5O2S3/c1-5-28-20(30)18(16-12-9-10-14-26(16)3)33-22(28)19-21(31)29(6-2)24(34-19)25-23-27(4)15-11-7-8-13-17(15)32-23/h7-14H,5-6H2,1-4H3/q+1
InChIKeyBXXQWIOZWODGPL-UHFFFAOYSA-N
XLogP2.48
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (CID 73124700) is 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is CCN1C(=O)C(=c2sc(=C3C=CC=CN3C)c(=O)n2CC)SC1=Nc1sc2ccccc2[n+]1C.
What is the InChIKey of 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The InChIKey is BXXQWIOZWODGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N5O2S3/c1-5-28-20(30)18(16-12-9-10-14-26(16)3)33-22(28)19-21(31)29(6-2)24(34-19)25-23-27(4)15-11-7-8-13-17(15)32-23/h7-14H,5-6H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one has a molecular weight of 510.69 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 73124700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).