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

C19H15N3O4S2 — CID 1050262

IUPAC(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C19H15N3O4S2/c1-10-20-21-19(28-10)22-15(11-5-7-12(26-2)8-6-11)14(17(24)18(22)25)16(23)13-4-3-9-27-13/h3-9,15,24H,1-2H3/t15-/m0/s1
InChIKeyKNQNBTKCFOKCID-HNNXBMFYSA-N
MW413.48 g/mol
LogP3.70
Rot. Bonds5

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

(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 1050262) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID1050262
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C19H15N3O4S2/c1-10-20-21-19(28-10)22-15(11-5-7-12(26-2)8-6-11)14(17(24)18(22)25)16(23)13-4-3-9-27-13/h3-9,15,24H,1-2H3/t15-/m0/s1
InChIKeyKNQNBTKCFOKCID-HNNXBMFYSA-N
XLogP3.70
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 4734536
acetic acid;4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 52985872
4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696770
(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
methyl 2-[2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2908849
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577
methyl 2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40821257
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is KNQNBTKCFOKCID-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-10-20-21-19(28-10)22-15(11-5-7-12(26-2)8-6-11)14(17(24)18(22)25)16(23)13-4-3-9-27-13/h3-9,15,24H,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 413.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1050262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).