2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

C24H20N2O7S — CID 154071371

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
SMILESCOc1cc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc(OC)c1OC
InChIInChI=1S/C24H20N2O7S/c1-30-19-10-14(11-20(31-2)23(19)32-3)22(27)16(12-15-5-4-8-33-15)21(24(28)29)13-6-7-17-18(9-13)26-34-25-17/h4-11H,12H2,1-3H3,(H,28,29)
InChIKeyIUKQIPWUTWMEDO-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.27
Rot. Bonds9

About 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid (PubChem CID 154071371) has the molecular formula C24H20N2O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
PubChem CID154071371
Molecular FormulaC24H20N2O7S
Molecular Weight480.50 g/mol
Exact Mass480.10
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
SMILESCOc1cc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc(OC)c1OC
InChIInChI=1S/C24H20N2O7S/c1-30-19-10-14(11-20(31-2)23(19)32-3)22(27)16(12-15-5-4-8-33-15)21(24(28)29)13-6-7-17-18(9-13)26-34-25-17/h4-11H,12H2,1-3H3,(H,28,29)
InChIKeyIUKQIPWUTWMEDO-UHFFFAOYSA-N
XLogP4.27
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.27
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)-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-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
CID 57210842
(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
sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate
CID 74088602
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)-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
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
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
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate
CID 23705803
2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxobut-2-enoic acid
CID 57288338

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid (CID 154071371) is 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid is COc1cc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc(OC)c1OC.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
The InChIKey is IUKQIPWUTWMEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7S/c1-30-19-10-14(11-20(31-2)23(19)32-3)22(27)16(12-15-5-4-8-33-15)21(24(28)29)13-6-7-17-18(9-13)26-34-25-17/h4-11H,12H2,1-3H3,(H,28,29).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid has a molecular weight of 480.50 g/mol, XLogP of 4.27, 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)-3-(furan-2-ylmethyl)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 154071371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).