4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C28H23ClN2O5S — CID 3973591

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C28H23ClN2O5S/c1-14-11-15(2)23-21(12-14)37-28(30-23)31-24(19-13-18(35-3)9-10-20(19)36-4)22(26(33)27(31)34)25(32)16-5-7-17(29)8-6-16/h5-13,24,32H,1-4H3
InChIKeyYSVGMYYKAPYGGU-UHFFFAOYSA-N
MW535.02 g/mol
LogP6.21
Rot. Bonds5

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3973591) has the molecular formula C28H23ClN2O5S and a molecular weight of 535.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3973591
Molecular FormulaC28H23ClN2O5S
Molecular Weight535.02 g/mol
Exact Mass534.10
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C28H23ClN2O5S/c1-14-11-15(2)23-21(12-14)37-28(30-23)31-24(19-13-18(35-3)9-10-20(19)36-4)22(26(33)27(31)34)25(32)16-5-7-17(29)8-6-16/h5-13,24,32H,1-4H3
InChIKeyYSVGMYYKAPYGGU-UHFFFAOYSA-N
XLogP6.21
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378561
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3507968
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378729
5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3810610
(4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6167935
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98319282
(4E)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6048955
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 98374277
(4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98322452
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5194512
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98319527
(4E,5S)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375099

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3973591) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(OC)c(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is YSVGMYYKAPYGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O5S/c1-14-11-15(2)23-21(12-14)37-28(30-23)31-24(19-13-18(35-3)9-10-20(19)36-4)22(26(33)27(31)34)25(32)16-5-7-17(29)8-6-16/h5-13,24,32H,1-4H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 535.02 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3973591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).