About [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate (PubChem CID 6019973) has the molecular formula C30H16N2O4S
and a molecular weight of 500.54 g/mol. Its IUPAC name is [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate.
Molecular Properties
| Compound Name | [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate |
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| PubChem CID | 6019973 |
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| Molecular Formula | C30H16N2O4S |
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| Molecular Weight | 500.54 g/mol |
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| Exact Mass | 500.08 |
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| IUPAC Name | [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate |
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| SMILES | N#C/C(=C\c1ccc(OC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1)c1nc2ccccc2s1 |
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| InChI | InChI=1S/C30H16N2O4S/c31-17-20(28-32-25-7-3-4-8-27(25)37-28)15-18-9-12-21(13-10-18)35-29(33)24-16-23-22-6-2-1-5-19(22)11-14-26(23)36-30(24)34/h1-16H/b20-15+ |
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| InChIKey | LZTOVDCDQNCQSH-HMMYKYKNSA-N |
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| XLogP | 6.84 |
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| TPSA | 93.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.54 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate?
The IUPAC name of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate (CID 6019973) is [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate is N#C/C(=C\c1ccc(OC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate?
The InChIKey is LZTOVDCDQNCQSH-HMMYKYKNSA-N. The full InChI is InChI=1S/C30H16N2O4S/c31-17-20(28-32-25-7-3-4-8-27(25)37-28)15-18-9-12-21(13-10-18)35-29(33)24-16-23-22-6-2-1-5-19(22)11-14-26(23)36-30(24)34/h1-16H/b20-15+.
What are the key properties of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate?
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate has a molecular weight of 500.54 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 3-oxobenzo[f]chromene-2-carboxylate is sourced from PubChem (CID 6019973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).