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

C25H16BrClN2O4S — CID 3482126

IUPAC5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3cccc(Br)c3)sc2c1
InChIInChI=1S/C25H16BrClN2O4S/c1-33-17-9-10-18-19(12-17)34-25(28-18)29-21(14-3-2-4-15(26)11-14)20(23(31)24(29)32)22(30)13-5-7-16(27)8-6-13/h2-12,21,30H,1H3
InChIKeyONOGOGKPMIJYFT-UHFFFAOYSA-N
MW555.84 g/mol
LogP6.35
Rot. Bonds4

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

5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3482126) has the molecular formula C25H16BrClN2O4S and a molecular weight of 555.84 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3482126
Molecular FormulaC25H16BrClN2O4S
Molecular Weight555.84 g/mol
Exact Mass553.97
IUPAC Name5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3cccc(Br)c3)sc2c1
InChIInChI=1S/C25H16BrClN2O4S/c1-33-17-9-10-18-19(12-17)34-25(28-18)29-21(14-3-2-4-15(26)11-14)20(23(31)24(29)32)22(30)13-5-7-16(27)8-6-13/h2-12,21,30H,1H3
InChIKeyONOGOGKPMIJYFT-UHFFFAOYSA-N
XLogP6.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.84
LogP ≤ 56.35
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,5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98320555
5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3708285
(4E,5R)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98318216
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98324078
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3801060
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98316490
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 3408620
5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3416215
(5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94483843
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40941334
1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 73217286
(4E,5R)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98382812

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3482126) is 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3cccc(Br)c3)sc2c1.
What is the InChIKey of 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ONOGOGKPMIJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClN2O4S/c1-33-17-9-10-18-19(12-17)34-25(28-18)29-21(14-3-2-4-15(26)11-14)20(23(31)24(29)32)22(30)13-5-7-16(27)8-6-13/h2-12,21,30H,1H3.
What are the key properties of 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 555.84 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3482126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).