2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid

C26H23N3O5S — CID 57285764

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
SMILESCOc1cc(CC(C(=O)c2ccc(OC(C)C)cc2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1
InChIInChI=1S/C26H23N3O5S/c1-15(2)34-19-7-4-17(5-8-19)25(30)20(12-16-10-11-27-23(13-16)33-3)24(26(31)32)18-6-9-21-22(14-18)29-35-28-21/h4-11,13-15H,12H2,1-3H3,(H,31,32)
InChIKeySDRIZGOCMBFQTC-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.85
Rot. Bonds9

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid (PubChem CID 57285764) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
PubChem CID57285764
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
SMILESCOc1cc(CC(C(=O)c2ccc(OC(C)C)cc2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1
InChIInChI=1S/C26H23N3O5S/c1-15(2)34-19-7-4-17(5-8-19)25(30)20(12-16-10-11-27-23(13-16)33-3)24(26(31)32)18-6-9-21-22(14-18)29-35-28-21/h4-11,13-15H,12H2,1-3H3,(H,31,32)
InChIKeySDRIZGOCMBFQTC-UHFFFAOYSA-N
XLogP4.85
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?
The IUPAC name of 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) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid is COc1cc(CC(C(=O)c2ccc(OC(C)C)cc2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?
The InChIKey is SDRIZGOCMBFQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-15(2)34-19-7-4-17(5-8-19)25(30)20(12-16-10-11-27-23(13-16)33-3)24(26(31)32)18-6-9-21-22(14-18)29-35-28-21/h4-11,13-15H,12H2,1-3H3,(H,31,32).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid has a molecular weight of 489.55 g/mol, XLogP of 4.85, 9 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)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid is sourced from PubChem (CID 57285764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).