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

C16H12ClN3O3S — CID 146023134

IUPAC2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1c1cccc(Cl)c1)C1CC1
InChIInChI=1S/C16H12ClN3O3S/c17-10-3-1-2-9(6-10)12-11(13(21)8-4-5-8)14(22)15(23)20(12)16-19-18-7-24-16/h1-3,6-8,12,22H,4-5H2
InChIKeyPILXUTQFTNRHOZ-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.07
Rot. Bonds4

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

2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023134) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID146023134
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1c1cccc(Cl)c1)C1CC1
InChIInChI=1S/C16H12ClN3O3S/c17-10-3-1-2-9(6-10)12-11(13(21)8-4-5-8)14(22)15(23)20(12)16-19-18-7-24-16/h1-3,6-8,12,22H,4-5H2
InChIKeyPILXUTQFTNRHOZ-UHFFFAOYSA-N
XLogP3.07
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023109
3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023087
3-(cyclopropanecarbonyl)-4-hydroxy-2-(1H-indol-3-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023128
2-(2,4-dichlorophenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 146023223
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 58286048
1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254359
1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3807454
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
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-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577
2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023194
3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 3599589

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 146023134) is 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nncs2)C1c1cccc(Cl)c1)C1CC1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is PILXUTQFTNRHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-10-3-1-2-9(6-10)12-11(13(21)8-4-5-8)14(22)15(23)20(12)16-19-18-7-24-16/h1-3,6-8,12,22H,4-5H2.
What are the key properties of 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 361.81 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).