2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid

C24H18N2O5S — CID 57199391

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(=C(C(=O)O)c2ccc3nsnc3c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H18N2O5S/c1-30-17-8-3-14(4-9-17)21(23(27)15-5-10-18(31-2)11-6-15)22(24(28)29)16-7-12-19-20(13-16)26-32-25-19/h3-13H,1-2H3,(H,28,29)
InChIKeyNINSAFMBJJIVQK-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.59
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 57199391) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID57199391
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(=C(C(=O)O)c2ccc3nsnc3c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H18N2O5S/c1-30-17-8-3-14(4-9-17)21(23(27)15-5-10-18(31-2)11-6-15)22(24(28)29)16-7-12-19-20(13-16)26-32-25-19/h3-13H,1-2H3,(H,28,29)
InChIKeyNINSAFMBJJIVQK-UHFFFAOYSA-N
XLogP4.59
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid
CID 57275640
2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
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
(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)-4-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 57029444
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-(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-(4-propan-2-yloxyphenyl)but-2-enoic acid
CID 57285764
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 57199391) is 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)C(=C(C(=O)O)c2ccc3nsnc3c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is NINSAFMBJJIVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-30-17-8-3-14(4-9-17)21(23(27)15-5-10-18(31-2)11-6-15)22(24(28)29)16-7-12-19-20(13-16)26-32-25-19/h3-13H,1-2H3,(H,28,29).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 446.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57199391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).