sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate

C27H23N2NaO4S — CID 23705831

IUPACsodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate
SMILESCc1ccc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C27H24N2O4S.Na/c1-16(2)33-21-11-8-19(9-12-21)26(30)22(14-18-6-4-17(3)5-7-18)25(27(31)32)20-10-13-23-24(15-20)29-34-28-23;/h4-13,15-16H,14H2,1-3H3,(H,31,32);/q;+1/p-1/b25-22+;
InChIKeyCPRSQIXLGDBCFU-OSMRDGEFSA-M
MW494.55 g/mol
LogP1.42
Rot. Bonds8

About sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate

sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate (PubChem CID 23705831) has the molecular formula C27H23N2NaO4S and a molecular weight of 494.55 g/mol. Its IUPAC name is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate.

Molecular Properties

Compound Namesodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate
PubChem CID23705831
Molecular FormulaC27H23N2NaO4S
Molecular Weight494.55 g/mol
Exact Mass494.13
IUPAC Namesodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate
SMILESCc1ccc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIInChI=1S/C27H24N2O4S.Na/c1-16(2)33-21-11-8-19(9-12-21)26(30)22(14-18-6-4-17(3)5-7-18)25(27(31)32)20-10-13-23-24(15-20)29-34-28-23;/h4-13,15-16H,14H2,1-3H3,(H,31,32);/q;+1/p-1/b25-22+;
InChIKeyCPRSQIXLGDBCFU-OSMRDGEFSA-M
XLogP1.42
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate?
The IUPAC name of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate (CID 23705831) is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate.
What is the SMILES notation for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate?
The canonical SMILES for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate is Cc1ccc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+].
What is the InChIKey of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate?
The InChIKey is CPRSQIXLGDBCFU-OSMRDGEFSA-M. The full InChI is InChI=1S/C27H24N2O4S.Na/c1-16(2)33-21-11-8-19(9-12-21)26(30)22(14-18-6-4-17(3)5-7-18)25(27(31)32)20-10-13-23-24(15-20)29-34-28-23;/h4-13,15-16H,14H2,1-3H3,(H,31,32);/q;+1/p-1/b25-22+;.
What are the key properties of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate?
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate has a molecular weight of 494.55 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methylphenyl)methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoate is sourced from PubChem (CID 23705831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).