1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H25FN2O4S — CID 4628074

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccccc2F)cc1
InChIInChI=1S/C29H25FN2O4S/c1-4-13-36-19-11-9-18(10-12-19)26(33)23-25(20-7-5-6-8-21(20)30)32(28(35)27(23)34)29-31-24-17(3)14-16(2)15-22(24)37-29/h5-12,14-15,25,33H,4,13H2,1-3H3
InChIKeyJTXHZAYOQUUKOR-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.47
Rot. Bonds6

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4628074) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID4628074
Molecular FormulaC29H25FN2O4S
Molecular Weight516.59 g/mol
Exact Mass516.15
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccccc2F)cc1
InChIInChI=1S/C29H25FN2O4S/c1-4-13-36-19-11-9-18(10-12-19)26(33)23-25(20-7-5-6-8-21(20)30)32(28(35)27(23)34)29-31-24-17(3)14-16(2)15-22(24)37-29/h5-12,14-15,25,33H,4,13H2,1-3H3
InChIKeyJTXHZAYOQUUKOR-UHFFFAOYSA-N
XLogP6.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98374217
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98374219
(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)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6168331
(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121997
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6118155
5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3417314
(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 41058737
(5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 94484038
5-(3-butoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627362
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4627905
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4627906

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 4628074) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccccc2F)cc1.
What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is JTXHZAYOQUUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-4-13-36-19-11-9-18(10-12-19)26(33)23-25(20-7-5-6-8-21(20)30)32(28(35)27(23)34)29-31-24-17(3)14-16(2)15-22(24)37-29/h5-12,14-15,25,33H,4,13H2,1-3H3.
What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 516.59 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4628074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).