[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate

C41H28N4O4S2 — CID 155388041

IUPAC[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C=C)c(/C=C(\C#N)c3nc4ccccc4s3)c2)cc1/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C41H28N4O4S2/c1-5-37(46)48-33-17-15-29(21-25(33)19-27(23-42)39-44-31-11-7-9-13-35(31)50-39)41(3,4)30-16-18-34(49-38(47)6-2)26(22-30)20-28(24-43)40-45-32-12-8-10-14-36(32)51-40/h5-22H,1-2H2,3-4H3/b27-19+,28-20+
InChIKeySHGGPZQLOVBZIZ-MKYUKRCKSA-N
MW704.83 g/mol
LogP9.54
Rot. Bonds10

About [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate

[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate (PubChem CID 155388041) has the molecular formula C41H28N4O4S2 and a molecular weight of 704.83 g/mol. Its IUPAC name is [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate
PubChem CID155388041
Molecular FormulaC41H28N4O4S2
Molecular Weight704.83 g/mol
Exact Mass704.16
IUPAC Name[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C=C)c(/C=C(\C#N)c3nc4ccccc4s3)c2)cc1/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C41H28N4O4S2/c1-5-37(46)48-33-17-15-29(21-25(33)19-27(23-42)39-44-31-11-7-9-13-35(31)50-39)41(3,4)30-16-18-34(49-38(47)6-2)26(22-30)20-28(24-43)40-45-32-12-8-10-14-36(32)51-40/h5-22H,1-2H2,3-4H3/b27-19+,28-20+
InChIKeySHGGPZQLOVBZIZ-MKYUKRCKSA-N
XLogP9.54
TPSA125.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate (CID 155388041) is [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C=C)c(/C=C(\C#N)c3nc4ccccc4s3)c2)cc1/C=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate?
The InChIKey is SHGGPZQLOVBZIZ-MKYUKRCKSA-N. The full InChI is InChI=1S/C41H28N4O4S2/c1-5-37(46)48-33-17-15-29(21-25(33)19-27(23-42)39-44-31-11-7-9-13-35(31)50-39)41(3,4)30-16-18-34(49-38(47)6-2)26(22-30)20-28(24-43)40-45-32-12-8-10-14-36(32)51-40/h5-22H,1-2H2,3-4H3/b27-19+,28-20+.
What are the key properties of [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate?
[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate has a molecular weight of 704.83 g/mol, XLogP of 9.54, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-[2-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-4-prop-2-enoyloxyphenyl]propan-2-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 155388041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).