2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H19N3O3S2 — CID 3743096

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCC(C)(C)c1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-21(2,3)13-8-6-12(7-9-13)16-15(17(25)14-5-4-10-28-14)18(26)19(27)24(16)20-23-22-11-29-20/h4-11,16,26H,1-3H3
InChIKeyZZRYYUIYFIHXRV-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.68
Rot. Bonds4

About 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3743096) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3743096
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCC(C)(C)c1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-21(2,3)13-8-6-12(7-9-13)16-15(17(25)14-5-4-10-28-14)18(26)19(27)24(16)20-23-22-11-29-20/h4-11,16,26H,1-3H3
InChIKeyZZRYYUIYFIHXRV-UHFFFAOYSA-N
XLogP4.68
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3743096) is 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CC(C)(C)c1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is ZZRYYUIYFIHXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-21(2,3)13-8-6-12(7-9-13)16-15(17(25)14-5-4-10-28-14)18(26)19(27)24(16)20-23-22-11-29-20/h4-11,16,26H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 425.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3743096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).