4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid

C25H15N3O5S — CID 57153525

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
SMILESN#Cc1ccc(CC(C(=O)c2ccc3c(c2)OCO3)=C(C(=O)O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C25H15N3O5S/c26-12-15-3-1-14(2-4-15)9-18(24(29)17-6-8-21-22(11-17)33-13-32-21)23(25(30)31)16-5-7-19-20(10-16)28-34-27-19/h1-8,10-11H,9,13H2,(H,30,31)
InChIKeyARPOPMGKVQHTLJ-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.26
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid

4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 57153525) has the molecular formula C25H15N3O5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
PubChem CID57153525
Molecular FormulaC25H15N3O5S
Molecular Weight469.48 g/mol
Exact Mass469.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
SMILESN#Cc1ccc(CC(C(=O)c2ccc3c(c2)OCO3)=C(C(=O)O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C25H15N3O5S/c26-12-15-3-1-14(2-4-15)9-18(24(29)17-6-8-21-22(11-17)33-13-32-21)23(25(30)31)16-5-7-19-20(10-16)28-34-27-19/h1-8,10-11H,9,13H2,(H,30,31)
InChIKeyARPOPMGKVQHTLJ-UHFFFAOYSA-N
XLogP4.26
TPSA122.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
CID 57020558
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid
CID 57086183
sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705837
(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10503929
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56981563
2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412305
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412295
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methylthiophen-2-yl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
CID 70288331

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid (CID 57153525) is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid is N#Cc1ccc(CC(C(=O)c2ccc3c(c2)OCO3)=C(C(=O)O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid?
The InChIKey is ARPOPMGKVQHTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O5S/c26-12-15-3-1-14(2-4-15)9-18(24(29)17-6-8-21-22(11-17)33-13-32-21)23(25(30)31)16-5-7-19-20(10-16)28-34-27-19/h1-8,10-11H,9,13H2,(H,30,31).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid?
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 469.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57153525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).