2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid

C25H21N3O6S — CID 57288338

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(OC)c(C(=O)C(Cc2ccnc(OC)c2)=C(C(=O)O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C25H21N3O6S/c1-32-16-5-7-21(33-2)17(13-16)24(29)18(10-14-8-9-26-22(11-14)34-3)23(25(30)31)15-4-6-19-20(12-15)28-35-27-19/h4-9,11-13H,10H2,1-3H3,(H,30,31)
InChIKeyDWDXCNMYXHPDJM-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.08
Rot. Bonds9

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 57288338) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
PubChem CID57288338
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(OC)c(C(=O)C(Cc2ccnc(OC)c2)=C(C(=O)O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C25H21N3O6S/c1-32-16-5-7-21(33-2)17(13-16)24(29)18(10-14-8-9-26-22(11-14)34-3)23(25(30)31)15-4-6-19-20(12-15)28-35-27-19/h4-9,11-13H,10H2,1-3H3,(H,30,31)
InChIKeyDWDXCNMYXHPDJM-UHFFFAOYSA-N
XLogP4.08
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
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)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
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)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 10152810
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)-3-(1,2,3-benzothiadiazol-6-ylmethyl)-4-(4-methoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 57304233
2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
CID 57029295
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid (CID 57288338) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid is COc1ccc(OC)c(C(=O)C(Cc2ccnc(OC)c2)=C(C(=O)O)c2ccc3nsnc3c2)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid?
The InChIKey is DWDXCNMYXHPDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-32-16-5-7-21(33-2)17(13-16)24(29)18(10-14-8-9-26-22(11-14)34-3)23(25(30)31)15-4-6-19-20(12-15)28-35-27-19/h4-9,11-13H,10H2,1-3H3,(H,30,31).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 491.53 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57288338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).