5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C25H20ClN3O2S — CID 24939245

IUPAC5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESC(/C=C/c1sc(Nc2ccccc2)n[n+]1-c1ccccc1)=C\c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C25H20N3O2S.ClH/c1-3-10-20(11-4-1)26-25-27-28(21-12-5-2-6-13-21)24(31-25)14-8-7-9-19-15-16-22-23(17-19)30-18-29-22;/h1-17H,18H2,(H,26,27);1H/q+1;/p-1/b9-7+,14-8+;
InChIKeyNEUAVBFDOFSYBO-FXNOXHGHSA-M
MW461.97 g/mol
LogP2.62
Rot. Bonds6

About 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24939245) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24939245
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESC(/C=C/c1sc(Nc2ccccc2)n[n+]1-c1ccccc1)=C\c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C25H20N3O2S.ClH/c1-3-10-20(11-4-1)26-25-27-28(21-12-5-2-6-13-21)24(31-25)14-8-7-9-19-15-16-22-23(17-19)30-18-29-22;/h1-17H,18H2,(H,26,27);1H/q+1;/p-1/b9-7+,14-8+;
InChIKeyNEUAVBFDOFSYBO-FXNOXHGHSA-M
XLogP2.62
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
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(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
(Z)-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 18553395
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3255148
2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56691085
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CID 71404419
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CID 163332896
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24939245) is 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is C(/C=C/c1sc(Nc2ccccc2)n[n+]1-c1ccccc1)=C\c1ccc2c(c1)OCO2.[Cl-].
What is the InChIKey of 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is NEUAVBFDOFSYBO-FXNOXHGHSA-M. The full InChI is InChI=1S/C25H20N3O2S.ClH/c1-3-10-20(11-4-1)26-25-27-28(21-12-5-2-6-13-21)24(31-25)14-8-7-9-19-15-16-22-23(17-19)30-18-29-22;/h1-17H,18H2,(H,26,27);1H/q+1;/p-1/b9-7+,14-8+;.
What are the key properties of 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 461.97 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24939245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).