2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid

C25H21N3O3S — CID 73412305

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid
SMILESCN(C)c1cccc(CC(C(=O)c2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C25H21N3O3S/c1-28(2)19-10-6-7-16(13-19)14-20(24(29)17-8-4-3-5-9-17)23(25(30)31)18-11-12-21-22(15-18)27-32-26-21/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyVTUVRDWZTLLNAF-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.72
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid (PubChem CID 73412305) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid
PubChem CID73412305
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid
SMILESCN(C)c1cccc(CC(C(=O)c2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C25H21N3O3S/c1-28(2)19-10-6-7-16(13-19)14-20(24(29)17-8-4-3-5-9-17)23(25(30)31)18-11-12-21-22(15-18)27-32-26-21/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyVTUVRDWZTLLNAF-UHFFFAOYSA-N
XLogP4.72
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,1,3-benzoxadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57113090
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid
CID 73412295
(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
2-(2,1,3-benzothiadiazol-5-yl)-4-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 57029444
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate
CID 23705841
2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(3,4,5-trimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 57109257
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56981563
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23705825
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
CID 57210842
2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
CID 57285764

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid (CID 73412305) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid is CN(C)c1cccc(CC(C(=O)c2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid?
The InChIKey is VTUVRDWZTLLNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-28(2)19-10-6-7-16(13-19)14-20(24(29)17-8-4-3-5-9-17)23(25(30)31)18-11-12-21-22(15-18)27-32-26-21/h3-13,15H,14H2,1-2H3,(H,30,31).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid has a molecular weight of 443.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-oxo-4-phenylbut-2-enoic acid is sourced from PubChem (CID 73412305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).