3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride

C48H42ClN3OS3 — CID 73242346

IUPAC3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=CC(c2ccccc2)=c2sc(=Cc3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2cc(C=Cc3ccccc3)ccc21.[Cl-]
InChIInChI=1S/C48H42N3OS3.ClH/c1-4-49-40-30-29-35(28-27-34-19-11-7-12-20-34)31-41(40)53-42(49)32-39(36-21-13-8-14-22-36)47-48(52)51(6-3)44(55-47)33-43-50(5-2)45(37-23-15-9-16-24-37)46(54-43)38-25-17-10-18-26-38;/h7-33H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyMCAZDIWYOLBBMT-UHFFFAOYSA-M
MW808.54 g/mol
LogP7.31
Rot. Bonds10

About 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride

3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride (PubChem CID 73242346) has the molecular formula C48H42ClN3OS3 and a molecular weight of 808.54 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride
PubChem CID73242346
Molecular FormulaC48H42ClN3OS3
Molecular Weight808.54 g/mol
Exact Mass807.22
IUPAC Name3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride
SMILESCCN1C(=CC(c2ccccc2)=c2sc(=Cc3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2cc(C=Cc3ccccc3)ccc21.[Cl-]
InChIInChI=1S/C48H42N3OS3.ClH/c1-4-49-40-30-29-35(28-27-34-19-11-7-12-20-34)31-41(40)53-42(49)32-39(36-21-13-8-14-22-36)47-48(52)51(6-3)44(55-47)33-43-50(5-2)45(37-23-15-9-16-24-37)46(54-43)38-25-17-10-18-26-38;/h7-33H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyMCAZDIWYOLBBMT-UHFFFAOYSA-M
XLogP7.31
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.54
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride?
The IUPAC name of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride (CID 73242346) is 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride?
The canonical SMILES for 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride is CCN1C(=CC(c2ccccc2)=c2sc(=Cc3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2cc(C=Cc3ccccc3)ccc21.[Cl-].
What is the InChIKey of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride?
The InChIKey is MCAZDIWYOLBBMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H42N3OS3.ClH/c1-4-49-40-30-29-35(28-27-34-19-11-7-12-20-34)31-41(40)53-42(49)32-39(36-21-13-8-14-22-36)47-48(52)51(6-3)44(55-47)33-43-50(5-2)45(37-23-15-9-16-24-37)46(54-43)38-25-17-10-18-26-38;/h7-33H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride?
3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride has a molecular weight of 808.54 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]-1-phenylethylidene]-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 73242346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).