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

C29H27N2NaO7S — CID 23705767

IUPACsodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
SMILESCOc1cc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C29H28N2O7S.Na/c1-16(2)38-20-9-6-18(7-10-20)27(32)21(12-17-13-24(35-3)28(37-5)25(14-17)36-4)26(29(33)34)19-8-11-22-23(15-19)31-39-30-22;/h6-11,13-16H,12H2,1-5H3,(H,33,34);/q;+1/p-1/b26-21-;
InChIKeyKVCSQUYTVFHJGB-AURQPEIRSA-M
MW570.60 g/mol
LogP1.14
Rot. Bonds11

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

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate (PubChem CID 23705767) has the molecular formula C29H27N2NaO7S and a molecular weight of 570.60 g/mol. Its IUPAC name is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
PubChem CID23705767
Molecular FormulaC29H27N2NaO7S
Molecular Weight570.60 g/mol
Exact Mass570.14
IUPAC Namesodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
SMILESCOc1cc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C29H28N2O7S.Na/c1-16(2)38-20-9-6-18(7-10-20)27(32)21(12-17-13-24(35-3)28(37-5)25(14-17)36-4)26(29(33)34)19-8-11-22-23(15-19)31-39-30-22;/h6-11,13-16H,12H2,1-5H3,(H,33,34);/q;+1/p-1/b26-21-;
InChIKeyKVCSQUYTVFHJGB-AURQPEIRSA-M
XLogP1.14
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?
The IUPAC name of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate (CID 23705767) is sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate.
What is the SMILES notation for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?
The canonical SMILES for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate is COc1cc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+].
What is the InChIKey of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?
The InChIKey is KVCSQUYTVFHJGB-AURQPEIRSA-M. The full InChI is InChI=1S/C29H28N2O7S.Na/c1-16(2)38-20-9-6-18(7-10-20)27(32)21(12-17-13-24(35-3)28(37-5)25(14-17)36-4)26(29(33)34)19-8-11-22-23(15-19)31-39-30-22;/h6-11,13-16H,12H2,1-5H3,(H,33,34);/q;+1/p-1/b26-21-;.
What are the key properties of sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate has a molecular weight of 570.60 g/mol, XLogP of 1.14, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate is sourced from PubChem (CID 23705767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).