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

C18H13N3O3S2 — CID 2891577

IUPAC4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C18H13N3O3S2/c1-10-4-6-11(7-5-10)14-13(15(22)12-3-2-8-25-12)16(23)17(24)21(14)18-20-19-9-26-18/h2-9,14,23H,1H3
InChIKeyJHWLZFCJKWRFNJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.69
Rot. Bonds4

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

4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2891577) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2891577
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C18H13N3O3S2/c1-10-4-6-11(7-5-10)14-13(15(22)12-3-2-8-25-12)16(23)17(24)21(14)18-20-19-9-26-18/h2-9,14,23H,1H3
InChIKeyJHWLZFCJKWRFNJ-UHFFFAOYSA-N
XLogP3.69
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7031233
ethyl 2-[4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3720106
ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40821260
2-(2,4-dichlorophenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 146023223
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1050262
4-hydroxy-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3854736
2-[4-(diethylamino)phenyl]-4-hydroxy-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108669712
2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3390076
(2R)-4-hydroxy-2-phenyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1307566
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4711279
4-hydroxy-1-(4-methylphenyl)-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108626407
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360227

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2891577) is 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1.
What is the InChIKey of 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is JHWLZFCJKWRFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-10-4-6-11(7-5-10)14-13(15(22)12-3-2-8-25-12)16(23)17(24)21(14)18-20-19-9-26-18/h2-9,14,23H,1H3.
What are the key properties of 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 383.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2891577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).