2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C17H17N3O3S — CID 146023139

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1C1CC2C=CC1C2)C1CC1
InChIInChI=1S/C17H17N3O3S/c21-14(9-3-4-9)12-13(11-6-8-1-2-10(11)5-8)20(16(23)15(12)22)17-19-18-7-24-17/h1-2,7-11,13,22H,3-6H2
InChIKeyCSUJTCCPFMVGJQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.26
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023139) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID146023139
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1C1CC2C=CC1C2)C1CC1
InChIInChI=1S/C17H17N3O3S/c21-14(9-3-4-9)12-13(11-6-8-1-2-10(11)5-8)20(16(23)15(12)22)17-19-18-7-24-17/h1-2,7-11,13,22H,3-6H2
InChIKeyCSUJTCCPFMVGJQ-UHFFFAOYSA-N
XLogP2.26
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-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)C1C1CC2C=CC1C2)C1CC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is CSUJTCCPFMVGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-14(9-3-4-9)12-13(11-6-8-1-2-10(11)5-8)20(16(23)15(12)22)17-19-18-7-24-17/h1-2,7-11,13,22H,3-6H2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 343.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-3-(cyclopropanecarbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).