5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide

C18H16N4O3S2 — CID 40541247

IUPAC5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCOc1ccc(/C=C/C(=Nc2nnc(S(N)(=O)=O)s2)c2ccccc2)cc1
InChIInChI=1S/C18H16N4O3S2/c1-25-15-10-7-13(8-11-15)9-12-16(14-5-3-2-4-6-14)20-17-21-22-18(26-17)27(19,23)24/h2-12H,1H3,(H2,19,23,24)/b12-9+,20-16?
InChIKeyNZUSXQJRNVABQE-GPBTZJJPSA-N
MW400.49 g/mol
LogP3.03
Rot. Bonds6

About 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide

5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 40541247) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID40541247
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCOc1ccc(/C=C/C(=Nc2nnc(S(N)(=O)=O)s2)c2ccccc2)cc1
InChIInChI=1S/C18H16N4O3S2/c1-25-15-10-7-13(8-11-15)9-12-16(14-5-3-2-4-6-14)20-17-21-22-18(26-17)27(19,23)24/h2-12H,1H3,(H2,19,23,24)/b12-9+,20-16?
InChIKeyNZUSXQJRNVABQE-GPBTZJJPSA-N
XLogP3.03
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
CID 10791233
4-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]benzenesulfonamide
CID 10715538
N-[(Z)-[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]aniline
CID 45146558
[(Z)-[amino(phenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19289952
(2E,4E)-N-(4-methoxyphenyl)-1,5-diphenylpenta-2,4-dien-1-imine
CID 134851984
N-[[(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]amino]benzenesulfonamide
CID 139934221
N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide
CID 5029040
[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino] acetate
CID 166064621
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate
CID 70231665

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide (CID 40541247) is 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide is COc1ccc(/C=C/C(=Nc2nnc(S(N)(=O)=O)s2)c2ccccc2)cc1.
What is the InChIKey of 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is NZUSXQJRNVABQE-GPBTZJJPSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-25-15-10-7-13(8-11-15)9-12-16(14-5-3-2-4-6-14)20-17-21-22-18(26-17)27(19,23)24/h2-12H,1H3,(H2,19,23,24)/b12-9+,20-16?.
What are the key properties of 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 400.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 40541247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).