2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid

C26H18N4O4S — CID 57268203

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C26H18N4O4S/c1-34-18-6-3-16(4-7-18)25(31)19(12-15-2-8-20-22(13-15)28-11-10-27-20)24(26(32)33)17-5-9-21-23(14-17)30-35-29-21/h2-11,13-14H,12H2,1H3,(H,32,33)
InChIKeyXQIJSOXALUWNPU-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.61
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (PubChem CID 57268203) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
PubChem CID57268203
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C26H18N4O4S/c1-34-18-6-3-16(4-7-18)25(31)19(12-15-2-8-20-22(13-15)28-11-10-27-20)24(26(32)33)17-5-9-21-23(14-17)30-35-29-21/h2-11,13-14H,12H2,1H3,(H,32,33)
InChIKeyXQIJSOXALUWNPU-UHFFFAOYSA-N
XLogP4.61
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
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
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-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
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-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 57029444
2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57199391
2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
CID 57288338
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
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 91930983
2-(2,1,3-benzothiadiazol-5-yl)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 57304233

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (CID 57268203) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is COc1ccc(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?
The InChIKey is XQIJSOXALUWNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4S/c1-34-18-6-3-16(4-7-18)25(31)19(12-15-2-8-20-22(13-15)28-11-10-27-20)24(26(32)33)17-5-9-21-23(14-17)30-35-29-21/h2-11,13-14H,12H2,1H3,(H,32,33).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid has a molecular weight of 482.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 57268203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).