3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C17H15N3O4S — CID 146023087

IUPAC3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C3CC3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C17H15N3O4S/c1-24-11-6-4-9(5-7-11)13-12(14(21)10-2-3-10)15(22)16(23)20(13)17-19-18-8-25-17/h4-8,10,13,22H,2-3H2,1H3
InChIKeyQQXPDMWWSPZJBM-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.43
Rot. Bonds5

About 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023087) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID146023087
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C3CC3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C17H15N3O4S/c1-24-11-6-4-9(5-7-11)13-12(14(21)10-2-3-10)15(22)16(23)20(13)17-19-18-8-25-17/h4-8,10,13,22H,2-3H2,1H3
InChIKeyQQXPDMWWSPZJBM-UHFFFAOYSA-N
XLogP2.43
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.43
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
3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023109
2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023134
3-(cyclopropanecarbonyl)-4-hydroxy-2-(1H-indol-3-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023128
2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023139
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577
(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-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023269
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
4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023225
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 58286048
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 146023087) is 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)C3CC3)=C(O)C(=O)N2c2nncs2)cc1.
What is the InChIKey of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is QQXPDMWWSPZJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-24-11-6-4-9(5-7-11)13-12(14(21)10-2-3-10)15(22)16(23)20(13)17-19-18-8-25-17/h4-8,10,13,22H,2-3H2,1H3.
What are the key properties of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 357.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).