(5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C30H23ClN2O5S — CID 94483847

About (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 94483847) has the molecular formula C30H23ClN2O5S and a molecular weight of 559.04 g/mol. Its IUPAC name is (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 94483847
• Molecular Formula: C30H23ClN2O5S
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.10
• IUPAC Name: (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C30H23ClN2O5S/c1-3-12-37-21-8-4-17(5-9-21)26-25(27(34)18-6-11-23-19(14-18)13-16(2)38-23)28(35)29(36)33(26)30-32-22-10-7-20(31)15-24(22)39-30/h3-11,14-16,26,34H,1,12-13H2,2H3/t16-,26-/m0/s1
• InChIKey: MPHZLDYCWXABLD-QMTYFTJSSA-N
• XLogP: 6.46
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 94483847) is (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is MPHZLDYCWXABLD-QMTYFTJSSA-N. The full InChI is InChI=1S/C30H23ClN2O5S/c1-3-12-37-21-8-4-17(5-9-21)26-25(27(34)18-6-11-23-19(14-18)13-16(2)38-23)28(35)29(36)33(26)30-32-22-10-7-20(31)15-24(22)39-30/h3-11,14-16,26,34H,1,12-13H2,2H3/t16-,26-/m0/s1.

What are the key properties of (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

(5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 559.04 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94483847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).