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

C28H21ClN2O4S — CID 3405341

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C28H21ClN2O4S/c1-3-13-35-20-6-4-5-18(14-20)24-23(25(32)17-9-7-16(2)8-10-17)26(33)27(34)31(24)28-30-21-12-11-19(29)15-22(21)36-28/h3-12,14-15,24,32H,1,13H2,2H3
InChIKeyNPKHNZZAPNYYIY-UHFFFAOYSA-N
MW517.01 g/mol
LogP6.45
Rot. Bonds6

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

1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3405341) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3405341
Molecular FormulaC28H21ClN2O4S
Molecular Weight517.01 g/mol
Exact Mass516.09
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C28H21ClN2O4S/c1-3-13-35-20-6-4-5-18(14-20)24-23(25(32)17-9-7-16(2)8-10-17)26(33)27(34)31(24)28-30-21-12-11-19(29)15-22(21)36-28/h3-12,14-15,24,32H,1,13H2,2H3
InChIKeyNPKHNZZAPNYYIY-UHFFFAOYSA-N
XLogP6.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6119812
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6120080
1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627685
1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 5229278
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6307791
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6197425
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3420340
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6119809
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6118217
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108715125
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6311949
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3404815

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 3405341) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NPKHNZZAPNYYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c1-3-13-35-20-6-4-5-18(14-20)24-23(25(32)17-9-7-16(2)8-10-17)26(33)27(34)31(24)28-30-21-12-11-19(29)15-22(21)36-28/h3-12,14-15,24,32H,1,13H2,2H3.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.01 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).