(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C24H23N3O3S — CID 1033229

IUPAC(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-13(2)16-9-11-17(12-10-16)20-19(21(28)18-7-5-14(3)6-8-18)22(29)23(30)27(20)24-26-25-15(4)31-24/h5-13,20,28H,1-4H3/t20-/m1/s1
InChIKeyXKOHWOAHKYRRNW-HXUWFJFHSA-N
MW433.53 g/mol
LogP4.90
Rot. Bonds4

About (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 1033229) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID1033229
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-13(2)16-9-11-17(12-10-16)20-19(21(28)18-7-5-14(3)6-8-18)22(29)23(30)27(20)24-26-25-15(4)31-24/h5-13,20,28H,1-4H3/t20-/m1/s1
InChIKeyXKOHWOAHKYRRNW-HXUWFJFHSA-N
XLogP4.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.90
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

4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 986706
4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 70496151
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4736613
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428749
(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6111876
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3703967
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 23761853
(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 98352919
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6078541
(5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40893754
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 18829103

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 1033229) is (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XKOHWOAHKYRRNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-13(2)16-9-11-17(12-10-16)20-19(21(28)18-7-5-14(3)6-8-18)22(29)23(30)27(20)24-26-25-15(4)31-24/h5-13,20,28H,1-4H3/t20-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1033229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).