4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C21H19N3O4S — CID 146023269

IUPAC4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)C2c2ccc(C(C)C)cc2)o1
InChIInChI=1S/C21H19N3O4S/c1-11(2)13-5-7-14(8-6-13)17-16(18(25)15-9-4-12(3)28-15)19(26)20(27)24(17)21-23-22-10-29-21/h4-11,17,26H,1-3H3
InChIKeyDOTXTKYUJGUNJK-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.35
Rot. Bonds5

About 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023269) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID146023269
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)C2c2ccc(C(C)C)cc2)o1
InChIInChI=1S/C21H19N3O4S/c1-11(2)13-5-7-14(8-6-13)17-16(18(25)15-9-4-12(3)28-15)19(26)20(27)24(17)21-23-22-10-29-21/h4-11,17,26H,1-3H3
InChIKeyDOTXTKYUJGUNJK-UHFFFAOYSA-N
XLogP4.35
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-difluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023313
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023292
4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023225
4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023229
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 18814012
1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3387018
(2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 34821329
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18814916
(2R)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 1083402
2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 18814922
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18814461

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 146023269) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)C2c2ccc(C(C)C)cc2)o1.
What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is DOTXTKYUJGUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-11(2)13-5-7-14(8-6-13)17-16(18(25)15-9-4-12(3)28-15)19(26)20(27)24(17)21-23-22-10-29-21/h4-11,17,26H,1-3H3.
What are the key properties of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 409.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).