About (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 71746462) has the molecular formula C29H24ClNO3S
and a molecular weight of 502.04 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 71746462 |
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| Molecular Formula | C29H24ClNO3S |
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| Molecular Weight | 502.04 g/mol |
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| Exact Mass | 501.12 |
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| IUPAC Name | (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid |
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| SMILES | O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(CO)cc2Cl)C2CCC2)c2ccc3scnc3c2)cc1 |
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| InChI | InChI=1S/C29H24ClNO3S/c30-24-14-19(16-32)6-11-23(24)29(20-2-1-3-20)28(22-10-12-26-25(15-22)31-17-35-26)21-8-4-18(5-9-21)7-13-27(33)34/h4-15,17,20,32H,1-3,16H2,(H,33,34)/b13-7+,29-28+ |
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| InChIKey | LZDWDJPSOSDVII-ZCERPGNRSA-N |
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| XLogP | 7.30 |
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| TPSA | 70.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.04 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (CID 71746462) is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(CO)cc2Cl)C2CCC2)c2ccc3scnc3c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is LZDWDJPSOSDVII-ZCERPGNRSA-N. The full InChI is InChI=1S/C29H24ClNO3S/c30-24-14-19(16-32)6-11-23(24)29(20-2-1-3-20)28(22-10-12-26-25(15-22)31-17-35-26)21-8-4-18(5-9-21)7-13-27(33)34/h4-15,17,20,32H,1-3,16H2,(H,33,34)/b13-7+,29-28+.
What are the key properties of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 502.04 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71746462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).