3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

C21H19N3O5S — CID 70809494

IUPAC3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc(C(=O)C2C(O)C(=O)N(c3nnc(C)s3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H19N3O5S/c1-11-22-23-21(30-11)24-17(12-3-7-14(25)8-4-12)16(19(27)20(24)28)18(26)13-5-9-15(29-2)10-6-13/h3-10,16-17,19,25,27H,1-2H3
InChIKeyOJHCBVLVTYKSNV-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.51
Rot. Bonds5

About 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (PubChem CID 70809494) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
PubChem CID70809494
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc(C(=O)C2C(O)C(=O)N(c3nnc(C)s3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C21H19N3O5S/c1-11-22-23-21(30-11)24-17(12-3-7-14(25)8-4-12)16(19(27)20(24)28)18(26)13-5-9-15(29-2)10-6-13/h3-10,16-17,19,25,27H,1-2H3
InChIKeyOJHCBVLVTYKSNV-UHFFFAOYSA-N
XLogP2.51
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (CID 70809494) is 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is COc1ccc(C(=O)C2C(O)C(=O)N(c3nnc(C)s3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The InChIKey is OJHCBVLVTYKSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-11-22-23-21(30-11)24-17(12-3-7-14(25)8-4-12)16(19(27)20(24)28)18(26)13-5-9-15(29-2)10-6-13/h3-10,16-17,19,25,27H,1-2H3.
What are the key properties of 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one has a molecular weight of 425.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 70809494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).